GENERAL INFO

Title: 000278292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2
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: -957.339907491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2068 0.0586 -0.2903 3.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2526 -133.3303 -130.5388 -4.8465 6.3787 -7.3890

JOB |

Energies

Energy Value Units
SCF Done: -957.339914185 Eh
Zero-point correction 0.335182 Eh
Thermal correction to Energy 0.354567 Eh
Thermal correction to Enthalpy 0.355511 Eh
Thermal correction to Gibbs Free Energy 0.283284 Eh
Sum of electronic and zero-point Energies -957.004733 Eh
Sum of electronic and thermal Energies -956.985347 Eh
Sum of electronic and thermal Enthalpies -956.984403 Eh
Sum of electronic and thermal Free Energies -957.056630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2175 0.0196 -0.1219 3.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3619 -132.3171 -132.5046 -5.6441 -5.8863 7.0514

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