GENERAL INFO

Title: 000007557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -461.650765723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8157 0.2988 0.2538 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0201 -61.0726 -63.3456 0.5807 1.0984 6.6787

JOB |

Energies

Energy Value Units
SCF Done: -461.650766635 Eh
Zero-point correction 0.168496 Eh
Thermal correction to Energy 0.178495 Eh
Thermal correction to Enthalpy 0.179440 Eh
Thermal correction to Gibbs Free Energy 0.132155 Eh
Sum of electronic and zero-point Energies -461.482270 Eh
Sum of electronic and thermal Energies -461.472271 Eh
Sum of electronic and thermal Enthalpies -461.471327 Eh
Sum of electronic and thermal Free Energies -461.518611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8288 -0.1734 -0.0041 4.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4197 -55.3823 -68.9845 -0.0527 -0.0457 -0.0130

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