GENERAL INFO

Title: 000079414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -500.893878982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 -3.0291 0.6534 3.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6175 -72.4448 -72.7012 -3.2020 1.3393 -1.3052

JOB |

Energies

Energy Value Units
SCF Done: -500.893871612 Eh
Zero-point correction 0.198197 Eh
Thermal correction to Energy 0.208705 Eh
Thermal correction to Enthalpy 0.209650 Eh
Thermal correction to Gibbs Free Energy 0.160882 Eh
Sum of electronic and zero-point Energies -500.695675 Eh
Sum of electronic and thermal Energies -500.685166 Eh
Sum of electronic and thermal Enthalpies -500.684222 Eh
Sum of electronic and thermal Free Energies -500.732990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1247 -3.0868 -0.3122 3.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3589 -72.3900 -72.9263 2.9427 1.0716 1.3776

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