GENERAL INFO

Title: 000125747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.821505865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4053 -0.5615 2.2070 2.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9780 -63.8990 -66.0794 0.2698 3.2837 6.1900

JOB |

Energies

Energy Value Units
SCF Done: -462.821534426 Eh
Zero-point correction 0.191098 Eh
Thermal correction to Energy 0.201424 Eh
Thermal correction to Enthalpy 0.202368 Eh
Thermal correction to Gibbs Free Energy 0.154423 Eh
Sum of electronic and zero-point Energies -462.630437 Eh
Sum of electronic and thermal Energies -462.620111 Eh
Sum of electronic and thermal Enthalpies -462.619167 Eh
Sum of electronic and thermal Free Energies -462.667111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 -0.2103 -2.2657 2.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0866 -59.8995 -70.1061 -1.2969 -2.4265 4.2237

Report data Creative Commons License
This HTML file Creative Commons License