GENERAL INFO

Title: 000215933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.990955243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0634 -2.3476 0.0349 3.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6302 -100.8467 -112.0054 -8.8749 -0.2594 -1.2461

JOB |

Energies

Energy Value Units
SCF Done: -780.990962240 Eh
Zero-point correction 0.263256 Eh
Thermal correction to Energy 0.279741 Eh
Thermal correction to Enthalpy 0.280686 Eh
Thermal correction to Gibbs Free Energy 0.216727 Eh
Sum of electronic and zero-point Energies -780.727706 Eh
Sum of electronic and thermal Energies -780.711221 Eh
Sum of electronic and thermal Enthalpies -780.710277 Eh
Sum of electronic and thermal Free Energies -780.774235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1214 2.2702 -0.0064 3.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0606 -101.1761 -112.0582 -7.7222 0.3254 0.9468

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