GENERAL INFO

Title: 000288925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183752
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: -957.344189322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6829 0.9976 0.0788 1.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7493 -125.6207 -141.3442 1.1224 0.3778 7.7690

JOB |

Energies

Energy Value Units
SCF Done: -957.344138448 Eh
Zero-point correction 0.334377 Eh
Thermal correction to Energy 0.354263 Eh
Thermal correction to Enthalpy 0.355207 Eh
Thermal correction to Gibbs Free Energy 0.282731 Eh
Sum of electronic and zero-point Energies -957.009762 Eh
Sum of electronic and thermal Energies -956.989875 Eh
Sum of electronic and thermal Enthalpies -956.988931 Eh
Sum of electronic and thermal Free Energies -957.061407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6813 -1.0027 0.0004 1.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6264 -124.1069 -142.8561 -1.2105 0.2747 5.8367

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