GENERAL INFO

Title: 000132924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -727.065475126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1377 5.7898 -0.3381 6.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8771 -88.8550 -98.6970 1.1353 0.7618 4.4347

JOB |

Energies

Energy Value Units
SCF Done: -727.065416526 Eh
Zero-point correction 0.284001 Eh
Thermal correction to Energy 0.301048 Eh
Thermal correction to Enthalpy 0.301993 Eh
Thermal correction to Gibbs Free Energy 0.237315 Eh
Sum of electronic and zero-point Energies -726.781416 Eh
Sum of electronic and thermal Energies -726.764368 Eh
Sum of electronic and thermal Enthalpies -726.763424 Eh
Sum of electronic and thermal Free Energies -726.828102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3306 5.5104 1.5517 6.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8755 -88.5083 -100.4495 -1.9367 0.8652 -2.6995

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