GENERAL INFO

Title: 000186959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -615.084841708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0172 3.3371 0.2810 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9252 -94.4111 -86.9126 6.7284 -0.4453 3.8169

JOB |

Energies

Energy Value Units
SCF Done: -615.084818565 Eh
Zero-point correction 0.214324 Eh
Thermal correction to Energy 0.227014 Eh
Thermal correction to Enthalpy 0.227958 Eh
Thermal correction to Gibbs Free Energy 0.174913 Eh
Sum of electronic and zero-point Energies -614.870495 Eh
Sum of electronic and thermal Energies -614.857805 Eh
Sum of electronic and thermal Enthalpies -614.856860 Eh
Sum of electronic and thermal Free Energies -614.909905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3222 -3.2226 0.3428 3.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9963 -91.0931 -88.5083 -7.7339 1.9363 4.4917

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