GENERAL INFO

Title: 000084991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 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: -1116.74405226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.1134 -0.0002 0.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5981 -150.3853 -166.7574 -0.0043 -2.8788 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1116.74407080 Eh
Zero-point correction 0.409313 Eh
Thermal correction to Energy 0.432624 Eh
Thermal correction to Enthalpy 0.433568 Eh
Thermal correction to Gibbs Free Energy 0.354594 Eh
Sum of electronic and zero-point Energies -1116.334758 Eh
Sum of electronic and thermal Energies -1116.311447 Eh
Sum of electronic and thermal Enthalpies -1116.310503 Eh
Sum of electronic and thermal Free Energies -1116.389477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.1134 0.0002 0.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4960 -150.3867 -166.8587 0.0082 2.6726 0.0039

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