GENERAL INFO

Title: 000088507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -650.978748560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 2.5843 0.0003 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0845 -74.5163 -92.2123 -4.0003 -0.0010 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -650.978788679 Eh
Zero-point correction 0.192454 Eh
Thermal correction to Energy 0.203921 Eh
Thermal correction to Enthalpy 0.204866 Eh
Thermal correction to Gibbs Free Energy 0.155084 Eh
Sum of electronic and zero-point Energies -650.786335 Eh
Sum of electronic and thermal Energies -650.774867 Eh
Sum of electronic and thermal Enthalpies -650.773923 Eh
Sum of electronic and thermal Free Energies -650.823704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 -2.5754 0.0003 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7236 -75.1632 -92.2126 -3.8890 0.0011 -0.0019

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