GENERAL INFO

Title: 000092083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60242
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: -424.755373558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1394 0.4306 0.6872 7.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9841 -62.7034 -55.9632 -1.2114 -3.1502 3.8446

JOB |

Energies

Energy Value Units
SCF Done: -424.755399340 Eh
Zero-point correction 0.181370 Eh
Thermal correction to Energy 0.192948 Eh
Thermal correction to Enthalpy 0.193892 Eh
Thermal correction to Gibbs Free Energy 0.142956 Eh
Sum of electronic and zero-point Energies -424.574029 Eh
Sum of electronic and thermal Energies -424.562452 Eh
Sum of electronic and thermal Enthalpies -424.561507 Eh
Sum of electronic and thermal Free Energies -424.612443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1255 0.7805 -0.4897 7.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3593 -54.6506 -64.0695 -3.5124 1.2398 -1.9386

Report data Creative Commons License
This HTML file Creative Commons License