GENERAL INFO

Title: 000270793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2
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: -878.827445923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8020 -2.4964 -3.5005 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7426 -130.8657 -137.3909 9.9519 5.6561 4.4356

JOB |

Energies

Energy Value Units
SCF Done: -878.827433835 Eh
Zero-point correction 0.275622 Eh
Thermal correction to Energy 0.294453 Eh
Thermal correction to Enthalpy 0.295397 Eh
Thermal correction to Gibbs Free Energy 0.228324 Eh
Sum of electronic and zero-point Energies -878.551812 Eh
Sum of electronic and thermal Energies -878.532981 Eh
Sum of electronic and thermal Enthalpies -878.532036 Eh
Sum of electronic and thermal Free Energies -878.599110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6368 -1.6049 -4.0590 4.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0724 -133.7721 -135.8774 7.9968 6.9522 4.7495

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