GENERAL INFO

Title: 000019186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -577.029365370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4917 -0.1151 -1.2982 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1739 -76.7056 -81.4080 -2.0408 -6.7004 5.1193

JOB |

Energies

Energy Value Units
SCF Done: -577.029373629 Eh
Zero-point correction 0.209893 Eh
Thermal correction to Energy 0.221741 Eh
Thermal correction to Enthalpy 0.222685 Eh
Thermal correction to Gibbs Free Energy 0.170937 Eh
Sum of electronic and zero-point Energies -576.819480 Eh
Sum of electronic and thermal Energies -576.807633 Eh
Sum of electronic and thermal Enthalpies -576.806689 Eh
Sum of electronic and thermal Free Energies -576.858437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5032 0.8993 -0.9245 1.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9318 -73.4715 -84.5144 -5.6148 3.7826 1.2581

Report data Creative Commons License
This HTML file Creative Commons License