GENERAL INFO

Title: 000269381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163649
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: -615.111174248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1608 1.0153 0.0000 1.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5802 -78.7675 -92.9738 0.7269 0.0008 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -615.111177417 Eh
Zero-point correction 0.215407 Eh
Thermal correction to Energy 0.226923 Eh
Thermal correction to Enthalpy 0.227868 Eh
Thermal correction to Gibbs Free Energy 0.178348 Eh
Sum of electronic and zero-point Energies -614.895770 Eh
Sum of electronic and thermal Energies -614.884254 Eh
Sum of electronic and thermal Enthalpies -614.883310 Eh
Sum of electronic and thermal Free Energies -614.932830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1145 1.0216 0.0001 1.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5354 -78.8395 -92.9732 -0.5873 0.0010 -0.0027

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