GENERAL INFO

Title: /Calculations Intermediate_B_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480610
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: -467.483670290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0323 -3.0330 0.6502 3.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6704 -49.0598 -61.2752 -4.0122 0.7622 -1.7446

JOB |

Energies

Energy Value Units
SCF Done: -467.483670290 Eh
Zero-point correction 0.275546 Eh
Thermal correction to Energy 0.287472 Eh
Thermal correction to Enthalpy 0.288416 Eh
Thermal correction to Gibbs Free Energy 0.239439 Eh
Sum of electronic and zero-point Energies -467.208124 Eh
Sum of electronic and thermal Energies -467.196198 Eh
Sum of electronic and thermal Enthalpies -467.195254 Eh
Sum of electronic and thermal Free Energies -467.244231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0323 -3.0330 0.6502 3.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6704 -49.0598 -61.2751 -4.0122 0.7622 -1.7446

Report data Creative Commons License
This HTML file Creative Commons License