GENERAL INFO

Title: 000020729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13656
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: -881.524725145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4602 3.5061 -0.0001 3.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2693 -116.9681 -133.6538 -6.8750 -0.0021 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -881.524726156 Eh
Zero-point correction 0.259145 Eh
Thermal correction to Energy 0.274274 Eh
Thermal correction to Enthalpy 0.275218 Eh
Thermal correction to Gibbs Free Energy 0.216942 Eh
Sum of electronic and zero-point Energies -881.265582 Eh
Sum of electronic and thermal Energies -881.250452 Eh
Sum of electronic and thermal Enthalpies -881.249508 Eh
Sum of electronic and thermal Free Energies -881.307784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4685 -3.5051 0.0001 3.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3043 -116.8870 -133.6538 6.9296 0.0021 -0.0012

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