GENERAL INFO

Title: 000118392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -540.151852265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0168 2.3982 -1.1064 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9525 -73.2380 -80.8807 -12.9703 2.4522 2.1723

JOB |

Energies

Energy Value Units
SCF Done: -540.151861622 Eh
Zero-point correction 0.223248 Eh
Thermal correction to Energy 0.236576 Eh
Thermal correction to Enthalpy 0.237520 Eh
Thermal correction to Gibbs Free Energy 0.179907 Eh
Sum of electronic and zero-point Energies -539.928613 Eh
Sum of electronic and thermal Energies -539.915286 Eh
Sum of electronic and thermal Enthalpies -539.914342 Eh
Sum of electronic and thermal Free Energies -539.971955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9953 2.3864 -1.1691 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2294 -73.3614 -81.0193 -12.6769 2.6000 2.1169

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