GENERAL INFO

Title: 000098030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -538.981884347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3072 -1.7747 0.7541 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7392 -66.1478 -82.9045 6.6300 -1.0340 1.5911

JOB |

Energies

Energy Value Units
SCF Done: -538.981868120 Eh
Zero-point correction 0.204183 Eh
Thermal correction to Energy 0.215207 Eh
Thermal correction to Enthalpy 0.216151 Eh
Thermal correction to Gibbs Free Energy 0.167876 Eh
Sum of electronic and zero-point Energies -538.777685 Eh
Sum of electronic and thermal Energies -538.766661 Eh
Sum of electronic and thermal Enthalpies -538.765717 Eh
Sum of electronic and thermal Free Energies -538.813992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3809 -1.7942 0.6701 1.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2517 -67.1255 -82.7034 6.3701 -0.7716 2.4129

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