GENERAL INFO

Title: 000265549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3O2
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: -1047.53252480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3835 -7.5515 5.6676 10.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6962 -152.6658 -135.1546 -17.9093 -2.2792 12.2206

JOB |

Energies

Energy Value Units
SCF Done: -1047.53253039 Eh
Zero-point correction 0.320928 Eh
Thermal correction to Energy 0.340673 Eh
Thermal correction to Enthalpy 0.341618 Eh
Thermal correction to Gibbs Free Energy 0.269234 Eh
Sum of electronic and zero-point Energies -1047.211603 Eh
Sum of electronic and thermal Energies -1047.191857 Eh
Sum of electronic and thermal Enthalpies -1047.190913 Eh
Sum of electronic and thermal Free Energies -1047.263296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6038 -7.8445 -5.1066 10.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7830 -154.0843 -133.7561 18.8590 -2.4370 -9.9010

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