GENERAL INFO

Title: 000233426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138736
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: -615.042271540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0385 3.1017 0.1847 3.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6319 -85.8476 -93.6134 4.2568 -0.2449 0.6197

JOB |

Energies

Energy Value Units
SCF Done: -615.042264419 Eh
Zero-point correction 0.213063 Eh
Thermal correction to Energy 0.225951 Eh
Thermal correction to Enthalpy 0.226895 Eh
Thermal correction to Gibbs Free Energy 0.171096 Eh
Sum of electronic and zero-point Energies -614.829202 Eh
Sum of electronic and thermal Energies -614.816313 Eh
Sum of electronic and thermal Enthalpies -614.815369 Eh
Sum of electronic and thermal Free Energies -614.871168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0337 3.1102 -0.0370 3.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7749 -85.8875 -93.6695 4.3361 -0.3693 0.2461

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