GENERAL INFO

Title: 000243424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147706
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: -615.043519214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8798 4.0062 -0.2817 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4434 -84.5045 -93.5957 -7.4280 0.3236 -0.3601

JOB |

Energies

Energy Value Units
SCF Done: -615.043523527 Eh
Zero-point correction 0.213141 Eh
Thermal correction to Energy 0.226005 Eh
Thermal correction to Enthalpy 0.226950 Eh
Thermal correction to Gibbs Free Energy 0.172109 Eh
Sum of electronic and zero-point Energies -614.830383 Eh
Sum of electronic and thermal Energies -614.817518 Eh
Sum of electronic and thermal Enthalpies -614.816574 Eh
Sum of electronic and thermal Free Energies -614.871414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8480 4.0230 -0.0075 4.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3014 -84.7759 -93.6039 -7.2493 0.0157 0.0331

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