GENERAL INFO

Title: 000055576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -881.513965629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6743 -2.8767 -0.0013 4.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5144 -110.5733 -133.7031 14.9324 0.0019 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -881.513968203 Eh
Zero-point correction 0.258686 Eh
Thermal correction to Energy 0.273878 Eh
Thermal correction to Enthalpy 0.274822 Eh
Thermal correction to Gibbs Free Energy 0.216260 Eh
Sum of electronic and zero-point Energies -881.255282 Eh
Sum of electronic and thermal Energies -881.240091 Eh
Sum of electronic and thermal Enthalpies -881.239146 Eh
Sum of electronic and thermal Free Energies -881.297708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6806 -2.8687 0.0013 4.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5667 -110.5611 -133.7031 -14.9461 0.0028 0.0073

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