GENERAL INFO

Title: 000252010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O
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: -615.092654152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 -0.9253 -0.0002 1.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7715 -70.9119 -93.1078 6.9655 0.0015 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -615.092657541 Eh
Zero-point correction 0.216160 Eh
Thermal correction to Energy 0.227983 Eh
Thermal correction to Enthalpy 0.228927 Eh
Thermal correction to Gibbs Free Energy 0.178403 Eh
Sum of electronic and zero-point Energies -614.876497 Eh
Sum of electronic and thermal Energies -614.864674 Eh
Sum of electronic and thermal Enthalpies -614.863730 Eh
Sum of electronic and thermal Free Energies -614.914255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4793 -0.9521 0.0002 1.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9208 -71.7792 -93.1080 -7.5049 0.0015 -0.0024

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