GENERAL INFO

Title: 000141378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18
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: -1152.47293857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0012 0.1444 0.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5175 -147.4999 -180.0764 0.0001 -0.0041 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -1152.47293505 Eh
Zero-point correction 0.375682 Eh
Thermal correction to Energy 0.396058 Eh
Thermal correction to Enthalpy 0.397003 Eh
Thermal correction to Gibbs Free Energy 0.327806 Eh
Sum of electronic and zero-point Energies -1152.097253 Eh
Sum of electronic and thermal Energies -1152.076877 Eh
Sum of electronic and thermal Enthalpies -1152.075933 Eh
Sum of electronic and thermal Free Energies -1152.145129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0019 0.1438 0.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5083 -147.5081 -180.0796 -0.0080 0.0099 -0.0096

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