GENERAL INFO

Title: 000152325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.819446581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 3.9560 -1.6604 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0399 -73.4524 -73.5848 7.9267 -1.2442 -2.6309

JOB |

Energies

Energy Value Units
SCF Done: -536.819451556 Eh
Zero-point correction 0.175126 Eh
Thermal correction to Energy 0.185046 Eh
Thermal correction to Enthalpy 0.185990 Eh
Thermal correction to Gibbs Free Energy 0.139797 Eh
Sum of electronic and zero-point Energies -536.644326 Eh
Sum of electronic and thermal Energies -536.634406 Eh
Sum of electronic and thermal Enthalpies -536.633461 Eh
Sum of electronic and thermal Free Energies -536.679655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4153 -3.8981 -1.7511 4.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2584 -74.6535 -73.5383 6.5243 1.1140 2.3387

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