GENERAL INFO

Title: 000114983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1073.20885448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5380 0.8007 0.3418 1.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6244 -127.0849 -163.9700 -6.6303 -6.7174 -0.4322

JOB |

Energies

Energy Value Units
SCF Done: -1073.20885013 Eh
Zero-point correction 0.324576 Eh
Thermal correction to Energy 0.343763 Eh
Thermal correction to Enthalpy 0.344707 Eh
Thermal correction to Gibbs Free Energy 0.278190 Eh
Sum of electronic and zero-point Energies -1072.884274 Eh
Sum of electronic and thermal Energies -1072.865087 Eh
Sum of electronic and thermal Enthalpies -1072.864143 Eh
Sum of electronic and thermal Free Energies -1072.930661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5358 -0.8051 -0.3414 1.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0611 -127.0391 -164.0065 6.5500 6.5637 -0.2667

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