GENERAL INFO

Title: 000017824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 1
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: -613.914226597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6279 3.7012 0.1049 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2063 -87.9036 -91.0938 1.5563 0.0260 0.0697

JOB |

Energies

Energy Value Units
SCF Done: -613.914230187 Eh
Zero-point correction 0.193606 Eh
Thermal correction to Energy 0.205244 Eh
Thermal correction to Enthalpy 0.206188 Eh
Thermal correction to Gibbs Free Energy 0.155305 Eh
Sum of electronic and zero-point Energies -613.720624 Eh
Sum of electronic and thermal Energies -613.708986 Eh
Sum of electronic and thermal Enthalpies -613.708042 Eh
Sum of electronic and thermal Free Energies -613.758925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6118 -3.7053 0.0064 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2746 -87.8616 -91.0953 -1.6995 -0.0346 0.0023

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