GENERAL INFO

Title: 000232972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135738
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: -878.825679484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2379 -0.4202 -0.0056 0.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0204 -109.0187 -136.2847 0.5572 0.5831 -0.2167

JOB |

Energies

Energy Value Units
SCF Done: -878.825717006 Eh
Zero-point correction 0.279138 Eh
Thermal correction to Energy 0.295496 Eh
Thermal correction to Enthalpy 0.296440 Eh
Thermal correction to Gibbs Free Energy 0.233560 Eh
Sum of electronic and zero-point Energies -878.546579 Eh
Sum of electronic and thermal Energies -878.530221 Eh
Sum of electronic and thermal Enthalpies -878.529277 Eh
Sum of electronic and thermal Free Energies -878.592157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 0.4303 0.0057 0.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0904 -108.9448 -136.2968 -1.1681 0.0306 0.0052

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