GENERAL INFO

Title: 000138937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20
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: -925.288972893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1531 -157.5629 -124.1913 0.0018 0.0000 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -925.288972893 Eh
Zero-point correction 0.361450 Eh
Thermal correction to Energy 0.378960 Eh
Thermal correction to Enthalpy 0.379904 Eh
Thermal correction to Gibbs Free Energy 0.318479 Eh
Sum of electronic and zero-point Energies -924.927523 Eh
Sum of electronic and thermal Energies -924.910013 Eh
Sum of electronic and thermal Enthalpies -924.909069 Eh
Sum of electronic and thermal Free Energies -924.970494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1531 -157.5629 -124.1913 0.0007 0.0000 -0.0041

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