GENERAL INFO

Title: 000019857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -859.680973397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0443 -1.6917 1.2540 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0963 -112.0481 -112.7275 3.8505 1.4799 7.9649

JOB |

Energies

Energy Value Units
SCF Done: -859.680944675 Eh
Zero-point correction 0.334077 Eh
Thermal correction to Energy 0.355096 Eh
Thermal correction to Enthalpy 0.356040 Eh
Thermal correction to Gibbs Free Energy 0.280200 Eh
Sum of electronic and zero-point Energies -859.346868 Eh
Sum of electronic and thermal Energies -859.325849 Eh
Sum of electronic and thermal Enthalpies -859.324905 Eh
Sum of electronic and thermal Free Energies -859.400744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1523 -1.5626 1.3247 2.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8645 -111.9941 -113.5002 3.6545 1.9629 7.9394

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