GENERAL INFO

Title: /Scaling_factors H2O_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308351
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.0560719577 Eh

alpha-alpha T2 = 0.7780570810e-02 E2 = -0.3034564012e-01
alpha-beta T2 = 0.4428684097e-01 E2 = -0.1795313323e+00
beta-beta T2 = 0.7780570810e-02 E2 = -0.3034564012e-01
ANorm 0.1029489185e+01
E2 -0.2402226126e+00
EUMP2 -0.76296294570240e+02

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.0665 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5863 -4.2332 -6.2293 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.0560719577 Eh
Zero-point correction 0.021657 Eh
Thermal correction to Energy 0.024492 Eh
Thermal correction to Enthalpy 0.025436 Eh
Thermal correction to Gibbs Free Energy 0.004023 Eh
Sum of electronic and zero-point Energies -76.274637 Eh
Sum of electronic and thermal Energies -76.271802 Eh
Sum of electronic and thermal Enthalpies -76.270858 Eh
Sum of electronic and thermal Free Energies -76.292271 Eh

alpha-alpha T2 = 0.7780570813e-02 E2 = -0.3034564009e-01
alpha-beta T2 = 0.4428684101e-01 E2 = -0.1795313323e+00
beta-beta T2 = 0.7780570813e-02 E2 = -0.3034564009e-01
ANorm 0.1455917568e+01
E2 -0.2402226125e+00
EUMP2 -0.76296294570179e+02

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.0665 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5863 -4.2332 -6.2293 0.0000 0.0000 0.0000

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