GENERAL INFO

Title: 000256715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
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: -856.094684073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8294 6.5083 -0.5206 7.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0517 -90.4844 -114.6392 -3.6532 4.0995 0.5811

JOB |

Energies

Energy Value Units
SCF Done: -856.094690559 Eh
Zero-point correction 0.265129 Eh
Thermal correction to Energy 0.282144 Eh
Thermal correction to Enthalpy 0.283088 Eh
Thermal correction to Gibbs Free Energy 0.217678 Eh
Sum of electronic and zero-point Energies -855.829561 Eh
Sum of electronic and thermal Energies -855.812547 Eh
Sum of electronic and thermal Enthalpies -855.811603 Eh
Sum of electronic and thermal Free Energies -855.877013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8422 -6.4751 0.7778 7.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7448 -91.1299 -114.6971 3.4613 -4.0100 -0.4082

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