GENERAL INFO

Title: 000050851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -535.318245003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6858 0.7357 -1.6203 2.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6731 -69.8093 -74.7231 2.1740 7.9507 -0.1777

JOB |

Energies

Energy Value Units
SCF Done: -535.318287784 Eh
Zero-point correction 0.219095 Eh
Thermal correction to Energy 0.231650 Eh
Thermal correction to Enthalpy 0.232594 Eh
Thermal correction to Gibbs Free Energy 0.179107 Eh
Sum of electronic and zero-point Energies -535.099193 Eh
Sum of electronic and thermal Energies -535.086638 Eh
Sum of electronic and thermal Enthalpies -535.085694 Eh
Sum of electronic and thermal Free Energies -535.139181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7181 0.8616 1.5214 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2962 -69.8162 -74.9260 -1.8106 7.4308 -0.2601

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