GENERAL INFO

Title: 000066734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 2
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: -804.420901868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7757 0.7803 -1.4839 1.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8179 -103.7738 -111.5809 2.6230 -1.7669 4.9728

JOB |

Energies

Energy Value Units
SCF Done: -804.420962127 Eh
Zero-point correction 0.237344 Eh
Thermal correction to Energy 0.251241 Eh
Thermal correction to Enthalpy 0.252185 Eh
Thermal correction to Gibbs Free Energy 0.195336 Eh
Sum of electronic and zero-point Energies -804.183618 Eh
Sum of electronic and thermal Energies -804.169721 Eh
Sum of electronic and thermal Enthalpies -804.168777 Eh
Sum of electronic and thermal Free Energies -804.225626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7781 -0.0259 -1.6753 1.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8775 -101.3437 -113.9325 1.6502 2.6744 0.2431

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