GENERAL INFO

Title: 000021290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14435
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: -669.171991435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5081 7.8485 0.6623 9.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5676 -95.6922 -92.5600 3.5072 3.9831 -1.7678

JOB |

Energies

Energy Value Units
SCF Done: -669.171965984 Eh
Zero-point correction 0.288785 Eh
Thermal correction to Energy 0.306509 Eh
Thermal correction to Enthalpy 0.307453 Eh
Thermal correction to Gibbs Free Energy 0.241196 Eh
Sum of electronic and zero-point Energies -668.883181 Eh
Sum of electronic and thermal Energies -668.865457 Eh
Sum of electronic and thermal Enthalpies -668.864513 Eh
Sum of electronic and thermal Free Energies -668.930770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5668 7.7021 1.4771 9.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0322 -96.1600 -93.3108 3.0147 3.8278 -2.9506

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