GENERAL INFO

Title: 000179391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -842.524443491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 0.9607 0.9608 1.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3765 -102.4104 -121.7514 -4.8778 -4.3375 -7.1899

JOB |

Energies

Energy Value Units
SCF Done: -842.524429820 Eh
Zero-point correction 0.245700 Eh
Thermal correction to Energy 0.260337 Eh
Thermal correction to Enthalpy 0.261281 Eh
Thermal correction to Gibbs Free Energy 0.203022 Eh
Sum of electronic and zero-point Energies -842.278730 Eh
Sum of electronic and thermal Energies -842.264093 Eh
Sum of electronic and thermal Enthalpies -842.263148 Eh
Sum of electronic and thermal Free Energies -842.321408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 0.9449 -0.9786 1.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8448 -102.6503 -121.9525 4.3111 -4.0206 7.0175

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