GENERAL INFO

Title: /Calculations B_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480641
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -467.398809621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3157 -1.5179 2.0304 2.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2328 -55.1496 -56.5595 -5.8936 0.0025 -2.8107

JOB |

Energies

Energy Value Units
SCF Done: -467.398809621 Eh
Zero-point correction 0.276464 Eh
Thermal correction to Energy 0.288406 Eh
Thermal correction to Enthalpy 0.289351 Eh
Thermal correction to Gibbs Free Energy 0.240333 Eh
Sum of electronic and zero-point Energies -467.122345 Eh
Sum of electronic and thermal Energies -467.110403 Eh
Sum of electronic and thermal Enthalpies -467.109459 Eh
Sum of electronic and thermal Free Energies -467.158477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3157 -1.5179 2.0304 2.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2328 -55.1496 -56.5595 -5.8936 0.0025 -2.8107

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