GENERAL INFO

Title: 000217646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2
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: -932.216013950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1165 0.9547 -2.3302 2.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0645 -127.2900 -119.5827 5.8862 6.1276 3.0153

JOB |

Energies

Energy Value Units
SCF Done: -932.216059662 Eh
Zero-point correction 0.281788 Eh
Thermal correction to Energy 0.299594 Eh
Thermal correction to Enthalpy 0.300538 Eh
Thermal correction to Gibbs Free Energy 0.233209 Eh
Sum of electronic and zero-point Energies -931.934271 Eh
Sum of electronic and thermal Energies -931.916466 Eh
Sum of electronic and thermal Enthalpies -931.915521 Eh
Sum of electronic and thermal Free Energies -931.982851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1019 -1.2410 -2.1988 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0251 -127.8783 -119.2905 5.1726 -6.7650 -2.0256

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