GENERAL INFO

Title: 000009138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1075.19375309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -0.0728 -0.0001 0.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2175 -135.2576 -172.7394 -0.1328 0.0005 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1075.19374914 Eh
Zero-point correction 0.342218 Eh
Thermal correction to Energy 0.360651 Eh
Thermal correction to Enthalpy 0.361595 Eh
Thermal correction to Gibbs Free Energy 0.296384 Eh
Sum of electronic and zero-point Energies -1074.851531 Eh
Sum of electronic and thermal Energies -1074.833098 Eh
Sum of electronic and thermal Enthalpies -1074.832154 Eh
Sum of electronic and thermal Free Energies -1074.897365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 -0.0728 0.0001 0.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2188 -135.2579 -172.7392 0.1384 0.0005 0.0027

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