GENERAL INFO

Title: 000070515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47019
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: -536.820941845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3361 3.6679 1.2112 5.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4034 -65.3052 -72.4597 -11.2988 -5.2969 -0.7946

JOB |

Energies

Energy Value Units
SCF Done: -536.820944439 Eh
Zero-point correction 0.175432 Eh
Thermal correction to Energy 0.185271 Eh
Thermal correction to Enthalpy 0.186216 Eh
Thermal correction to Gibbs Free Energy 0.138870 Eh
Sum of electronic and zero-point Energies -536.645512 Eh
Sum of electronic and thermal Energies -536.635673 Eh
Sum of electronic and thermal Enthalpies -536.634729 Eh
Sum of electronic and thermal Free Energies -536.682075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3815 -3.7879 0.5213 5.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0584 -65.6335 -72.0428 -11.6140 3.1610 2.6371

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