GENERAL INFO

Title: 000051570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 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: -1382.03818934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0927 -0.1237 0.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3253 -177.6546 -214.0341 -0.0046 0.0045 -0.1576

JOB |

Energies

Energy Value Units
SCF Done: -1382.03819857 Eh
Zero-point correction 0.433561 Eh
Thermal correction to Energy 0.457587 Eh
Thermal correction to Enthalpy 0.458531 Eh
Thermal correction to Gibbs Free Energy 0.381871 Eh
Sum of electronic and zero-point Energies -1381.604638 Eh
Sum of electronic and thermal Energies -1381.580612 Eh
Sum of electronic and thermal Enthalpies -1381.579668 Eh
Sum of electronic and thermal Free Energies -1381.656327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0946 -0.1222 0.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3254 -177.6664 -214.0302 -0.0041 -0.0059 -0.4426

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