GENERAL INFO

Title: 000075821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47764
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: -536.800459900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1833 0.4540 1.5444 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5264 -62.4331 -79.6495 0.9799 5.9044 -5.0920

JOB |

Energies

Energy Value Units
SCF Done: -536.800459181 Eh
Zero-point correction 0.170624 Eh
Thermal correction to Energy 0.181624 Eh
Thermal correction to Enthalpy 0.182568 Eh
Thermal correction to Gibbs Free Energy 0.131932 Eh
Sum of electronic and zero-point Energies -536.629835 Eh
Sum of electronic and thermal Energies -536.618835 Eh
Sum of electronic and thermal Enthalpies -536.617891 Eh
Sum of electronic and thermal Free Energies -536.668527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1796 0.1651 -1.6016 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6002 -61.1752 -80.6533 0.1638 5.8852 1.7000

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