GENERAL INFO

Title: 000061341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -496.351318855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3391 -0.2549 0.0015 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0791 -55.7863 -65.9571 4.0775 -0.0079 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -496.351318960 Eh
Zero-point correction 0.123531 Eh
Thermal correction to Energy 0.131735 Eh
Thermal correction to Enthalpy 0.132679 Eh
Thermal correction to Gibbs Free Energy 0.090197 Eh
Sum of electronic and zero-point Energies -496.227788 Eh
Sum of electronic and thermal Energies -496.219584 Eh
Sum of electronic and thermal Enthalpies -496.218640 Eh
Sum of electronic and thermal Free Energies -496.261122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3393 -0.2513 -0.0015 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7024 -55.7852 -65.9571 -4.1027 -0.0082 -0.0020

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