GENERAL INFO

Title: 000245563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -461.914210390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1165 3.2076 -2.6190 5.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0739 -61.2095 -58.8292 5.5583 -4.9505 1.5773

JOB |

Energies

Energy Value Units
SCF Done: -461.914223464 Eh
Zero-point correction 0.188092 Eh
Thermal correction to Energy 0.196544 Eh
Thermal correction to Enthalpy 0.197488 Eh
Thermal correction to Gibbs Free Energy 0.154953 Eh
Sum of electronic and zero-point Energies -461.726131 Eh
Sum of electronic and thermal Energies -461.717679 Eh
Sum of electronic and thermal Enthalpies -461.716735 Eh
Sum of electronic and thermal Free Energies -461.759271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8975 -3.3700 2.6657 5.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5781 -61.9722 -58.9451 -5.9655 5.0662 1.9809

Report data Creative Commons License
This HTML file Creative Commons License