GENERAL INFO

Title: 000052904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2
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: -765.844998473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6980 1.3696 2.4698 9.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0973 -117.8292 -108.8701 -7.0960 -7.7277 4.1697

JOB |

Energies

Energy Value Units
SCF Done: -765.845010975 Eh
Zero-point correction 0.283097 Eh
Thermal correction to Energy 0.299575 Eh
Thermal correction to Enthalpy 0.300519 Eh
Thermal correction to Gibbs Free Energy 0.237349 Eh
Sum of electronic and zero-point Energies -765.561914 Eh
Sum of electronic and thermal Energies -765.545436 Eh
Sum of electronic and thermal Enthalpies -765.544492 Eh
Sum of electronic and thermal Free Energies -765.607662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7700 -2.5643 0.3575 9.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5560 -106.3749 -119.4641 10.8431 -1.4479 1.8211

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