GENERAL INFO

Title: 000035148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3
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: -819.947907770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0813 0.7594 -0.3515 0.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0069 -108.7292 -113.8261 -1.4729 -0.5019 3.4729

JOB |

Energies

Energy Value Units
SCF Done: -819.947924122 Eh
Zero-point correction 0.277545 Eh
Thermal correction to Energy 0.293985 Eh
Thermal correction to Enthalpy 0.294929 Eh
Thermal correction to Gibbs Free Energy 0.227063 Eh
Sum of electronic and zero-point Energies -819.670379 Eh
Sum of electronic and thermal Energies -819.653939 Eh
Sum of electronic and thermal Enthalpies -819.652995 Eh
Sum of electronic and thermal Free Energies -819.720861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 0.7392 -0.3856 0.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0213 -108.3995 -114.1295 -1.3787 -0.5285 3.2665

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