GENERAL INFO

Title: 000135975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -960.980709510 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
-124.4847 -137.8560 -137.8599 -0.0007 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -960.980710181 Eh
Zero-point correction 0.322145 Eh
Thermal correction to Energy 0.339784 Eh
Thermal correction to Enthalpy 0.340729 Eh
Thermal correction to Gibbs Free Energy 0.276560 Eh
Sum of electronic and zero-point Energies -960.658565 Eh
Sum of electronic and thermal Energies -960.640926 Eh
Sum of electronic and thermal Enthalpies -960.639982 Eh
Sum of electronic and thermal Free Energies -960.704150 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
-124.4847 -137.8559 -137.8599 -0.0006 -0.0001 0.0001

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