GENERAL INFO

Title: 000075582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 2
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: -576.060243398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6304 -0.0577 0.9872 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7601 -71.0669 -78.8095 -11.3498 -7.6043 -0.9030

JOB |

Energies

Energy Value Units
SCF Done: -576.060255564 Eh
Zero-point correction 0.201958 Eh
Thermal correction to Energy 0.213506 Eh
Thermal correction to Enthalpy 0.214450 Eh
Thermal correction to Gibbs Free Energy 0.163994 Eh
Sum of electronic and zero-point Energies -575.858298 Eh
Sum of electronic and thermal Energies -575.846750 Eh
Sum of electronic and thermal Enthalpies -575.845806 Eh
Sum of electronic and thermal Free Energies -575.896262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6758 -0.0202 0.8038 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9521 -71.0612 -77.8271 -11.6696 -6.4003 -0.7045

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