GENERAL INFO

Title: 000069144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42637
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: -462.866970861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4836 -2.9269 -0.2394 3.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6919 -66.0378 -68.3611 5.0570 -1.0503 -1.8312

JOB |

Energies

Energy Value Units
SCF Done: -462.866996006 Eh
Zero-point correction 0.191077 Eh
Thermal correction to Energy 0.201835 Eh
Thermal correction to Enthalpy 0.202780 Eh
Thermal correction to Gibbs Free Energy 0.154264 Eh
Sum of electronic and zero-point Energies -462.675919 Eh
Sum of electronic and thermal Energies -462.665161 Eh
Sum of electronic and thermal Enthalpies -462.664216 Eh
Sum of electronic and thermal Free Energies -462.712732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5139 -2.9104 -0.2515 3.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1175 -66.1832 -68.2298 -4.7357 -0.5644 1.1865

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