GENERAL INFO

Title: 000014103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -538.039487532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4521 -0.5093 -0.0580 2.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0561 -68.2484 -73.3301 -5.4260 -0.2080 0.0983

JOB |

Energies

Energy Value Units
SCF Done: -538.039487693 Eh
Zero-point correction 0.194550 Eh
Thermal correction to Energy 0.206669 Eh
Thermal correction to Enthalpy 0.207613 Eh
Thermal correction to Gibbs Free Energy 0.156247 Eh
Sum of electronic and zero-point Energies -537.844938 Eh
Sum of electronic and thermal Energies -537.832819 Eh
Sum of electronic and thermal Enthalpies -537.831875 Eh
Sum of electronic and thermal Free Energies -537.883240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4340 -0.5929 -0.0010 2.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7155 -68.5501 -73.3282 -5.1642 -0.0172 -0.0201

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