GENERAL INFO

Title: 000152132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -652.972877228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.6081 -0.5597 1.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6342 -92.5014 -95.5445 0.0034 0.0017 1.1128

JOB |

Energies

Energy Value Units
SCF Done: -652.972905349 Eh
Zero-point correction 0.218615 Eh
Thermal correction to Energy 0.231563 Eh
Thermal correction to Enthalpy 0.232507 Eh
Thermal correction to Gibbs Free Energy 0.179300 Eh
Sum of electronic and zero-point Energies -652.754290 Eh
Sum of electronic and thermal Energies -652.741342 Eh
Sum of electronic and thermal Enthalpies -652.740398 Eh
Sum of electronic and thermal Free Energies -652.793606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6876 0.2269 1.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6356 -92.1735 -95.7995 0.0000 -0.0001 -0.6491

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