GENERAL INFO

Title: 000141924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 H 20
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: -1458.19621643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0102 0.0002 0.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8946 -180.7581 -232.0826 -0.0001 0.0040 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1458.19621640 Eh
Zero-point correction 0.448695 Eh
Thermal correction to Energy 0.473549 Eh
Thermal correction to Enthalpy 0.474494 Eh
Thermal correction to Gibbs Free Energy 0.394562 Eh
Sum of electronic and zero-point Energies -1457.747521 Eh
Sum of electronic and thermal Energies -1457.722667 Eh
Sum of electronic and thermal Enthalpies -1457.721723 Eh
Sum of electronic and thermal Free Energies -1457.801654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0102 0.0002 0.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8947 -180.7585 -232.0826 -0.0001 -0.0040 -0.0015

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