GENERAL INFO

Title: 000095933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64708
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: -615.096106441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 0.9160 1.8959 2.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9186 -70.7233 -96.3213 -0.0307 0.0117 2.7307

JOB |

Energies

Energy Value Units
SCF Done: -615.096110222 Eh
Zero-point correction 0.215022 Eh
Thermal correction to Energy 0.226542 Eh
Thermal correction to Enthalpy 0.227486 Eh
Thermal correction to Gibbs Free Energy 0.177938 Eh
Sum of electronic and zero-point Energies -614.881088 Eh
Sum of electronic and thermal Energies -614.869569 Eh
Sum of electronic and thermal Enthalpies -614.868624 Eh
Sum of electronic and thermal Free Energies -614.918172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 0.9023 1.9024 2.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9185 -70.9262 -96.3114 -0.0306 0.0115 2.7364

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