GENERAL INFO

Title: 000180369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109557
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: -727.000867293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5806 -2.6911 -1.2511 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2205 -102.4028 -95.0941 7.8500 9.2460 -5.6487

JOB |

Energies

Energy Value Units
SCF Done: -727.000884736 Eh
Zero-point correction 0.287963 Eh
Thermal correction to Energy 0.302565 Eh
Thermal correction to Enthalpy 0.303509 Eh
Thermal correction to Gibbs Free Energy 0.245744 Eh
Sum of electronic and zero-point Energies -726.712921 Eh
Sum of electronic and thermal Energies -726.698320 Eh
Sum of electronic and thermal Enthalpies -726.697376 Eh
Sum of electronic and thermal Free Energies -726.755141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5851 -2.7321 -1.1541 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4506 -105.0797 -93.4098 -11.2420 -0.3366 -2.9494

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