GENERAL INFO

Title: 000176000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -669.025271812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3952 -1.1232 -2.9272 8.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6282 -94.7661 -87.7137 -4.5981 -15.4863 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -669.025274413 Eh
Zero-point correction 0.284211 Eh
Thermal correction to Energy 0.302233 Eh
Thermal correction to Enthalpy 0.303177 Eh
Thermal correction to Gibbs Free Energy 0.235473 Eh
Sum of electronic and zero-point Energies -668.741063 Eh
Sum of electronic and thermal Energies -668.723042 Eh
Sum of electronic and thermal Enthalpies -668.722098 Eh
Sum of electronic and thermal Free Energies -668.789802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3823 -1.3601 2.8586 8.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3292 -94.8185 -87.7470 6.1018 -15.7774 -0.2089

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