GENERAL INFO

Title: 000009115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12
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: -920.624905518 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
-114.4543 -114.4547 -145.9450 0.0044 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -920.624896689 Eh
Zero-point correction 0.274633 Eh
Thermal correction to Energy 0.289142 Eh
Thermal correction to Enthalpy 0.290086 Eh
Thermal correction to Gibbs Free Energy 0.234618 Eh
Sum of electronic and zero-point Energies -920.350264 Eh
Sum of electronic and thermal Energies -920.335755 Eh
Sum of electronic and thermal Enthalpies -920.334811 Eh
Sum of electronic and thermal Free Energies -920.390278 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
-114.4468 -114.4613 -145.9440 0.0002 -0.0001 -0.0002

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