GENERAL INFO

Title: 000021835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14071
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: -881.537293149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3172 3.8831 0.0000 3.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2563 -120.5338 -133.5602 -0.9868 -0.0010 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -881.537296638 Eh
Zero-point correction 0.259978 Eh
Thermal correction to Energy 0.274803 Eh
Thermal correction to Enthalpy 0.275747 Eh
Thermal correction to Gibbs Free Energy 0.218201 Eh
Sum of electronic and zero-point Energies -881.277319 Eh
Sum of electronic and thermal Energies -881.262494 Eh
Sum of electronic and thermal Enthalpies -881.261550 Eh
Sum of electronic and thermal Free Energies -881.319096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3043 3.8842 0.0000 3.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2561 -120.4608 -133.5601 -1.1239 -0.0010 -0.0013

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