GENERAL INFO

Title: 000200026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 2
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: -858.451644966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0434 0.9822 2.5883 4.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0082 -143.4513 -118.7839 8.9410 1.2975 -0.1985

JOB |

Energies

Energy Value Units
SCF Done: -858.451664139 Eh
Zero-point correction 0.308658 Eh
Thermal correction to Energy 0.329299 Eh
Thermal correction to Enthalpy 0.330243 Eh
Thermal correction to Gibbs Free Energy 0.257788 Eh
Sum of electronic and zero-point Energies -858.143006 Eh
Sum of electronic and thermal Energies -858.122365 Eh
Sum of electronic and thermal Enthalpies -858.121421 Eh
Sum of electronic and thermal Free Energies -858.193877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0074 -1.2488 -2.5144 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6687 -143.7745 -119.1417 -8.5997 -1.2664 1.5562

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