GENERAL INFO

Title: 000086592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.766776780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8475 2.7962 -0.3214 4.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0817 -59.4547 -64.2000 -12.0408 1.1887 -0.2699

JOB |

Energies

Energy Value Units
SCF Done: -424.766797950 Eh
Zero-point correction 0.180737 Eh
Thermal correction to Energy 0.192639 Eh
Thermal correction to Enthalpy 0.193583 Eh
Thermal correction to Gibbs Free Energy 0.142054 Eh
Sum of electronic and zero-point Energies -424.586061 Eh
Sum of electronic and thermal Energies -424.574159 Eh
Sum of electronic and thermal Enthalpies -424.573215 Eh
Sum of electronic and thermal Free Energies -424.624744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8323 -2.8352 0.0031 4.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1072 -59.7200 -64.2065 12.2133 -0.0180 0.0109

Report data Creative Commons License
This HTML file Creative Commons License