GENERAL INFO

Title: 000283700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8O2
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: -687.831257636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8618 4.2773 0.7536 5.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8882 -88.8925 -93.4387 -13.2221 -2.7672 -6.0006

JOB |

Energies

Energy Value Units
SCF Done: -687.831254635 Eh
Zero-point correction 0.176537 Eh
Thermal correction to Energy 0.187355 Eh
Thermal correction to Enthalpy 0.188299 Eh
Thermal correction to Gibbs Free Energy 0.139867 Eh
Sum of electronic and zero-point Energies -687.654718 Eh
Sum of electronic and thermal Energies -687.643899 Eh
Sum of electronic and thermal Enthalpies -687.642955 Eh
Sum of electronic and thermal Free Energies -687.691387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9111 4.2168 0.8357 5.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0734 -88.0841 -93.6405 -12.9842 -3.0177 -5.7532

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