GENERAL INFO

Title: 000136004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 H 16
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: -1379.75530424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2446 -170.1747 -216.4666 0.0618 -0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1379.75528984 Eh
Zero-point correction 0.394819 Eh
Thermal correction to Energy 0.416045 Eh
Thermal correction to Enthalpy 0.416989 Eh
Thermal correction to Gibbs Free Energy 0.347111 Eh
Sum of electronic and zero-point Energies -1379.360471 Eh
Sum of electronic and thermal Energies -1379.339245 Eh
Sum of electronic and thermal Enthalpies -1379.338300 Eh
Sum of electronic and thermal Free Energies -1379.408179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2450 -170.1756 -216.4663 0.0569 -0.0003 0.0005

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