GENERAL INFO

Title: 000254079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157733
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: -957.349062101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3439 0.0000 0.0003 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4716 -143.0869 -129.8503 0.0001 -0.0036 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -957.349062103 Eh
Zero-point correction 0.332775 Eh
Thermal correction to Energy 0.351115 Eh
Thermal correction to Enthalpy 0.352059 Eh
Thermal correction to Gibbs Free Energy 0.285978 Eh
Sum of electronic and zero-point Energies -957.016287 Eh
Sum of electronic and thermal Energies -956.997947 Eh
Sum of electronic and thermal Enthalpies -956.997003 Eh
Sum of electronic and thermal Free Energies -957.063084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3439 0.0000 0.0003 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6862 -143.0869 -129.8503 0.0000 0.0036 0.0003

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