GENERAL INFO

Title: 000095719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -999.072241423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0474 -0.0001 0.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1666 -125.4883 -161.5988 0.1922 0.0006 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -999.072248805 Eh
Zero-point correction 0.330645 Eh
Thermal correction to Energy 0.348428 Eh
Thermal correction to Enthalpy 0.349372 Eh
Thermal correction to Gibbs Free Energy 0.285041 Eh
Sum of electronic and zero-point Energies -998.741603 Eh
Sum of electronic and thermal Energies -998.723821 Eh
Sum of electronic and thermal Enthalpies -998.722877 Eh
Sum of electronic and thermal Free Energies -998.787208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0474 0.0001 0.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1642 -125.4911 -161.5990 -0.1837 0.0005 0.0057

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