GENERAL INFO

Title: 000054383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 1
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: -900.913455647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0669 2.0397 -0.1267 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3409 -115.6382 -140.7402 -1.9552 0.1144 -1.4812

JOB |

Energies

Energy Value Units
SCF Done: -900.913458775 Eh
Zero-point correction 0.299269 Eh
Thermal correction to Energy 0.315589 Eh
Thermal correction to Enthalpy 0.316534 Eh
Thermal correction to Gibbs Free Energy 0.256041 Eh
Sum of electronic and zero-point Energies -900.614190 Eh
Sum of electronic and thermal Energies -900.597869 Eh
Sum of electronic and thermal Enthalpies -900.596925 Eh
Sum of electronic and thermal Free Energies -900.657417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0773 2.0358 -0.0993 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3888 -115.7719 -140.7787 -2.0688 0.0060 -1.0996

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