GENERAL INFO

Title: 000279991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2
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: -883.567835531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.6503 0.0013 1.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3880 -129.5823 -118.7332 -0.0032 0.0030 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -883.567835539 Eh
Zero-point correction 0.361841 Eh
Thermal correction to Energy 0.381813 Eh
Thermal correction to Enthalpy 0.382757 Eh
Thermal correction to Gibbs Free Energy 0.313492 Eh
Sum of electronic and zero-point Energies -883.205995 Eh
Sum of electronic and thermal Energies -883.186023 Eh
Sum of electronic and thermal Enthalpies -883.185079 Eh
Sum of electronic and thermal Free Energies -883.254344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6503 0.0003 1.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3880 -129.5101 -118.7332 0.0011 -0.0030 0.0035

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