GENERAL INFO

Title: 000232956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135748
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: -878.828516804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5062 -0.0693 0.0873 0.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1029 -123.6381 -121.9138 -1.2748 0.3459 -13.4362

JOB |

Energies

Energy Value Units
SCF Done: -878.828566531 Eh
Zero-point correction 0.279285 Eh
Thermal correction to Energy 0.295722 Eh
Thermal correction to Enthalpy 0.296666 Eh
Thermal correction to Gibbs Free Energy 0.233569 Eh
Sum of electronic and zero-point Energies -878.549281 Eh
Sum of electronic and thermal Energies -878.532845 Eh
Sum of electronic and thermal Enthalpies -878.531901 Eh
Sum of electronic and thermal Free Energies -878.594998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 0.1160 0.0009 0.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0312 -109.3330 -136.2522 -0.9707 0.0036 -0.0083

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