GENERAL INFO

Title: 000292949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2
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: -958.582471344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2480 0.0001 0.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4968 -126.8590 -137.1347 -0.0009 1.9515 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -958.582536687 Eh
Zero-point correction 0.354773 Eh
Thermal correction to Energy 0.376137 Eh
Thermal correction to Enthalpy 0.377081 Eh
Thermal correction to Gibbs Free Energy 0.304470 Eh
Sum of electronic and zero-point Energies -958.227764 Eh
Sum of electronic and thermal Energies -958.206400 Eh
Sum of electronic and thermal Enthalpies -958.205455 Eh
Sum of electronic and thermal Free Energies -958.278067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2479 0.0000 0.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7040 -126.8631 -136.9267 -0.0001 1.5636 0.0000

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