GENERAL INFO

Title: 000036630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23723
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: -961.013995176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 0.3172 -0.0004 0.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2461 -121.5156 -154.4944 1.0484 0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -961.013981282 Eh
Zero-point correction 0.324634 Eh
Thermal correction to Energy 0.340899 Eh
Thermal correction to Enthalpy 0.341843 Eh
Thermal correction to Gibbs Free Energy 0.282179 Eh
Sum of electronic and zero-point Energies -960.689347 Eh
Sum of electronic and thermal Energies -960.673082 Eh
Sum of electronic and thermal Enthalpies -960.672138 Eh
Sum of electronic and thermal Free Energies -960.731802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3135 0.3133 -0.0004 0.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2336 -121.5673 -154.4941 1.0387 0.0003 -0.0008

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