GENERAL INFO

Title: 000124519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -687.832764197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3352 -81.9599 -97.2309 8.7859 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -687.832766853 Eh
Zero-point correction 0.176913 Eh
Thermal correction to Energy 0.187507 Eh
Thermal correction to Enthalpy 0.188451 Eh
Thermal correction to Gibbs Free Energy 0.140991 Eh
Sum of electronic and zero-point Energies -687.655854 Eh
Sum of electronic and thermal Energies -687.645260 Eh
Sum of electronic and thermal Enthalpies -687.644316 Eh
Sum of electronic and thermal Free Energies -687.691775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4282 -81.8670 -97.2309 -8.8098 -0.0008 -0.0001

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