GENERAL INFO

Title: 000150937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -689.079648601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3975 4.6333 0.0014 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2846 -89.5849 -96.4869 5.8613 0.0010 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -689.079644660 Eh
Zero-point correction 0.198560 Eh
Thermal correction to Energy 0.210181 Eh
Thermal correction to Enthalpy 0.211125 Eh
Thermal correction to Gibbs Free Energy 0.160721 Eh
Sum of electronic and zero-point Energies -688.881084 Eh
Sum of electronic and thermal Energies -688.869463 Eh
Sum of electronic and thermal Enthalpies -688.868519 Eh
Sum of electronic and thermal Free Energies -688.918924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4610 -4.5999 0.0014 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3295 -89.1780 -96.4870 5.8113 -0.0011 0.0010

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