GENERAL INFO

Title: 000042803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -896.095581746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1260 -0.0625 -0.3547 6.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6151 -114.7636 -124.5128 -8.8487 -1.3927 7.7672

JOB |

Energies

Energy Value Units
SCF Done: -896.095594633 Eh
Zero-point correction 0.290656 Eh
Thermal correction to Energy 0.307984 Eh
Thermal correction to Enthalpy 0.308928 Eh
Thermal correction to Gibbs Free Energy 0.245241 Eh
Sum of electronic and zero-point Energies -895.804939 Eh
Sum of electronic and thermal Energies -895.787611 Eh
Sum of electronic and thermal Enthalpies -895.786667 Eh
Sum of electronic and thermal Free Energies -895.850354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8060 -1.9800 -0.1756 6.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2849 -116.8825 -126.9652 -5.4355 -2.0001 5.3823

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