GENERAL INFO

Title: 000223487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131773
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: -615.098555302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 1.6304 -0.0503 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8607 -78.8753 -93.1383 -0.0874 -0.2073 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -615.098549035 Eh
Zero-point correction 0.215747 Eh
Thermal correction to Energy 0.227825 Eh
Thermal correction to Enthalpy 0.228769 Eh
Thermal correction to Gibbs Free Energy 0.176318 Eh
Sum of electronic and zero-point Energies -614.882802 Eh
Sum of electronic and thermal Energies -614.870724 Eh
Sum of electronic and thermal Enthalpies -614.869780 Eh
Sum of electronic and thermal Free Energies -614.922231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6647 -1.6222 0.0518 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9443 -78.9428 -93.1377 0.2630 0.2229 -0.0217

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