GENERAL INFO

Title: 000064514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -782.346615493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6346 0.0895 -0.1585 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7978 -112.5547 -99.1146 -7.5937 -1.1645 0.1600

JOB |

Energies

Energy Value Units
SCF Done: -782.346497840 Eh
Zero-point correction 0.305863 Eh
Thermal correction to Energy 0.320695 Eh
Thermal correction to Enthalpy 0.321639 Eh
Thermal correction to Gibbs Free Energy 0.263665 Eh
Sum of electronic and zero-point Energies -782.040634 Eh
Sum of electronic and thermal Energies -782.025803 Eh
Sum of electronic and thermal Enthalpies -782.024859 Eh
Sum of electronic and thermal Free Energies -782.082833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6358 -0.0908 0.1335 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6971 -112.5689 -99.1594 7.6189 0.9435 0.5282

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