GENERAL INFO

Title: 000263817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.453143634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3863 4.5455 2.5518 5.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9577 -104.9154 -116.4153 -29.5082 -13.8589 1.1067

JOB |

Energies

Energy Value Units
SCF Done: -858.453192608 Eh
Zero-point correction 0.311298 Eh
Thermal correction to Energy 0.330610 Eh
Thermal correction to Enthalpy 0.331554 Eh
Thermal correction to Gibbs Free Energy 0.263030 Eh
Sum of electronic and zero-point Energies -858.141894 Eh
Sum of electronic and thermal Energies -858.122582 Eh
Sum of electronic and thermal Enthalpies -858.121638 Eh
Sum of electronic and thermal Free Energies -858.190163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0067 4.8047 2.3978 5.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9248 -107.5767 -117.3186 -28.3965 -10.6488 -1.1080

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