GENERAL INFO

Title: 000239990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.307833558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0153 -5.4662 -0.7491 5.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5056 -104.1436 -94.8329 8.3195 0.3662 2.1305

JOB |

Energies

Energy Value Units
SCF Done: -728.307849949 Eh
Zero-point correction 0.225407 Eh
Thermal correction to Energy 0.239030 Eh
Thermal correction to Enthalpy 0.239975 Eh
Thermal correction to Gibbs Free Energy 0.184489 Eh
Sum of electronic and zero-point Energies -728.082443 Eh
Sum of electronic and thermal Energies -728.068820 Eh
Sum of electronic and thermal Enthalpies -728.067875 Eh
Sum of electronic and thermal Free Energies -728.123361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9988 -5.4970 0.5062 5.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4482 -103.8558 -95.0628 -8.2525 0.0531 -2.4199

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