GENERAL INFO

Title: 000137813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1154.83772193 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
-145.7346 -166.3317 -171.2322 -0.0019 -0.0021 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1154.83772193 Eh
Zero-point correction 0.416741 Eh
Thermal correction to Energy 0.440190 Eh
Thermal correction to Enthalpy 0.441135 Eh
Thermal correction to Gibbs Free Energy 0.361022 Eh
Sum of electronic and zero-point Energies -1154.420981 Eh
Sum of electronic and thermal Energies -1154.397532 Eh
Sum of electronic and thermal Enthalpies -1154.396587 Eh
Sum of electronic and thermal Free Energies -1154.476700 Eh

IR spectrum

Selected frequency:

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
-145.7346 -166.3317 -171.2322 0.0021 -0.0009 -0.0005

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