GENERAL INFO

Title: 000265077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166911
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: -856.057240059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6165 5.5018 5.9600 10.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8997 -103.6579 -109.6134 17.2766 14.3532 -8.0654

JOB |

Energies

Energy Value Units
SCF Done: -856.057212666 Eh
Zero-point correction 0.268347 Eh
Thermal correction to Energy 0.285216 Eh
Thermal correction to Enthalpy 0.286161 Eh
Thermal correction to Gibbs Free Energy 0.220440 Eh
Sum of electronic and zero-point Energies -855.788865 Eh
Sum of electronic and thermal Energies -855.771996 Eh
Sum of electronic and thermal Enthalpies -855.771052 Eh
Sum of electronic and thermal Free Energies -855.836773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0073 4.8582 -6.0711 10.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8313 -102.6445 -108.4657 -16.8632 14.0762 5.9338

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