GENERAL INFO

Title: 000121659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92358
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: -650.958064516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6882 -0.2651 0.4174 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0986 -96.8029 -85.5460 -11.2012 6.1002 1.3974

JOB |

Energies

Energy Value Units
SCF Done: -650.958076599 Eh
Zero-point correction 0.189359 Eh
Thermal correction to Energy 0.202276 Eh
Thermal correction to Enthalpy 0.203220 Eh
Thermal correction to Gibbs Free Energy 0.148848 Eh
Sum of electronic and zero-point Energies -650.768718 Eh
Sum of electronic and thermal Energies -650.755801 Eh
Sum of electronic and thermal Enthalpies -650.754857 Eh
Sum of electronic and thermal Free Energies -650.809228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6973 0.4302 -0.0939 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5849 -93.6377 -88.4905 12.7129 1.6872 -5.4119

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