GENERAL INFO

Title: 000077785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53594
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: -576.060051266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3886 -3.0921 -1.1051 4.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3543 -74.7306 -78.7475 -4.6048 -6.0543 -2.6217

JOB |

Energies

Energy Value Units
SCF Done: -576.060050820 Eh
Zero-point correction 0.201971 Eh
Thermal correction to Energy 0.213516 Eh
Thermal correction to Enthalpy 0.214460 Eh
Thermal correction to Gibbs Free Energy 0.164043 Eh
Sum of electronic and zero-point Energies -575.858080 Eh
Sum of electronic and thermal Energies -575.846535 Eh
Sum of electronic and thermal Enthalpies -575.845591 Eh
Sum of electronic and thermal Free Energies -575.896008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4442 3.1714 0.5886 4.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3319 -75.2143 -77.4917 5.5263 5.2783 -2.4307

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