GENERAL INFO

Title: 000022339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 1
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: -707.203779999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3293 -3.3202 0.3421 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0839 -90.7711 -99.2682 1.2238 -5.0537 -1.1760

JOB |

Energies

Energy Value Units
SCF Done: -707.203765159 Eh
Zero-point correction 0.296371 Eh
Thermal correction to Energy 0.313542 Eh
Thermal correction to Enthalpy 0.314486 Eh
Thermal correction to Gibbs Free Energy 0.248398 Eh
Sum of electronic and zero-point Energies -706.907394 Eh
Sum of electronic and thermal Energies -706.890223 Eh
Sum of electronic and thermal Enthalpies -706.889279 Eh
Sum of electronic and thermal Free Energies -706.955367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4418 -3.2445 0.2759 4.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4439 -90.7185 -99.1755 -1.9276 -4.3230 -1.0442

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