GENERAL INFO

Title: 000075491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -612.914695773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 -1.5045 -0.5819 2.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0301 -81.6160 -80.0455 -4.3897 -2.7776 3.7473

JOB |

Energies

Energy Value Units
SCF Done: -612.914713452 Eh
Zero-point correction 0.185324 Eh
Thermal correction to Energy 0.196683 Eh
Thermal correction to Enthalpy 0.197628 Eh
Thermal correction to Gibbs Free Energy 0.146767 Eh
Sum of electronic and zero-point Energies -612.729389 Eh
Sum of electronic and thermal Energies -612.718030 Eh
Sum of electronic and thermal Enthalpies -612.717086 Eh
Sum of electronic and thermal Free Energies -612.767946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7722 -1.5934 -0.1062 2.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0829 -78.3777 -83.1546 5.1593 -0.7182 -3.0556

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