GENERAL INFO

Title: /Calculations Intermediate_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480607
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: -467.482653893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 -1.5959 2.0798 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0889 -55.1388 -56.4019 -5.8023 0.0383 -2.7719

JOB |

Energies

Energy Value Units
SCF Done: -467.482653893 Eh
Zero-point correction 0.275478 Eh
Thermal correction to Energy 0.287484 Eh
Thermal correction to Enthalpy 0.288429 Eh
Thermal correction to Gibbs Free Energy 0.239274 Eh
Sum of electronic and zero-point Energies -467.207176 Eh
Sum of electronic and thermal Energies -467.195170 Eh
Sum of electronic and thermal Enthalpies -467.194225 Eh
Sum of electronic and thermal Free Energies -467.243380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 -1.5959 2.0798 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0889 -55.1388 -56.4019 -5.8023 0.0383 -2.7719

Report data Creative Commons License
This HTML file Creative Commons License