GENERAL INFO

Title: 000218262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129601
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: -856.048325913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8107 0.8208 -0.4054 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2172 -105.0019 -107.3278 -3.1434 3.5124 -5.3993

JOB |

Energies

Energy Value Units
SCF Done: -856.048336909 Eh
Zero-point correction 0.266801 Eh
Thermal correction to Energy 0.284527 Eh
Thermal correction to Enthalpy 0.285471 Eh
Thermal correction to Gibbs Free Energy 0.220491 Eh
Sum of electronic and zero-point Energies -855.781536 Eh
Sum of electronic and thermal Energies -855.763810 Eh
Sum of electronic and thermal Enthalpies -855.762866 Eh
Sum of electronic and thermal Free Energies -855.827846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7630 1.0251 0.2297 2.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3194 -100.3310 -111.7081 -4.3529 0.7411 0.0904

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