GENERAL INFO

Title: 000123041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91631
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: -1152.48786602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1278 0.0001 0.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9070 -145.5294 -186.1325 0.0000 -0.0017 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1152.48786602 Eh
Zero-point correction 0.374954 Eh
Thermal correction to Energy 0.395517 Eh
Thermal correction to Enthalpy 0.396461 Eh
Thermal correction to Gibbs Free Energy 0.325876 Eh
Sum of electronic and zero-point Energies -1152.112912 Eh
Sum of electronic and thermal Energies -1152.092349 Eh
Sum of electronic and thermal Enthalpies -1152.091405 Eh
Sum of electronic and thermal Free Energies -1152.161990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1278 -0.0001 0.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9069 -145.5337 -186.1325 0.0000 -0.0017 -0.0035

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