GENERAL INFO

Title: 000074060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22
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: -1078.67899547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0009 -0.0002 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8323 -142.8282 -161.8869 -1.7059 4.1508 8.5053

JOB |

Energies

Energy Value Units
SCF Done: -1078.67905649 Eh
Zero-point correction 0.403242 Eh
Thermal correction to Energy 0.426230 Eh
Thermal correction to Enthalpy 0.427174 Eh
Thermal correction to Gibbs Free Energy 0.347960 Eh
Sum of electronic and zero-point Energies -1078.275814 Eh
Sum of electronic and thermal Energies -1078.252827 Eh
Sum of electronic and thermal Enthalpies -1078.251883 Eh
Sum of electronic and thermal Free Energies -1078.331096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0011 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4220 -140.9783 -164.1517 -1.7985 3.5943 5.6284

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