GENERAL INFO

Title: /Scaling_factors N2O_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308407
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: N2O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -184.655945708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1429 0.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2356 -15.2356 -19.0728 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -184.655945708 Eh
Zero-point correction 0.011344 Eh
Thermal correction to Energy 0.014003 Eh
Thermal correction to Enthalpy 0.014947 Eh
Thermal correction to Gibbs Free Energy -0.009939 Eh
Sum of electronic and zero-point Energies -184.644602 Eh
Sum of electronic and thermal Energies -184.641943 Eh
Sum of electronic and thermal Enthalpies -184.640999 Eh
Sum of electronic and thermal Free Energies -184.665885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1429 0.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2356 -15.2356 -19.0728 0.0000 0.0000 0.0000

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