GENERAL INFO

Title: 000137428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71024
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: -462.868462250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6854 -2.8118 0.0478 3.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5938 -67.3803 -65.8036 -10.1421 3.7698 -1.5262

JOB |

Energies

Energy Value Units
SCF Done: -462.868419467 Eh
Zero-point correction 0.189446 Eh
Thermal correction to Energy 0.200990 Eh
Thermal correction to Enthalpy 0.201935 Eh
Thermal correction to Gibbs Free Energy 0.149235 Eh
Sum of electronic and zero-point Energies -462.678974 Eh
Sum of electronic and thermal Energies -462.667429 Eh
Sum of electronic and thermal Enthalpies -462.666485 Eh
Sum of electronic and thermal Free Energies -462.719184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0814 2.5299 0.1307 3.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9764 -63.3529 -66.8045 9.7221 -2.4601 -0.0894

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