GENERAL INFO

Title: 000044961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28473
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: -727.073721662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1993 -1.6847 1.9346 2.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6016 -92.5226 -100.6585 -2.2463 3.1583 2.8169

JOB |

Energies

Energy Value Units
SCF Done: -727.073729973 Eh
Zero-point correction 0.281797 Eh
Thermal correction to Energy 0.299745 Eh
Thermal correction to Enthalpy 0.300689 Eh
Thermal correction to Gibbs Free Energy 0.234194 Eh
Sum of electronic and zero-point Energies -726.791933 Eh
Sum of electronic and thermal Energies -726.773985 Eh
Sum of electronic and thermal Enthalpies -726.773041 Eh
Sum of electronic and thermal Free Energies -726.839536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1610 -2.0202 1.5847 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7474 -93.1054 -99.2709 -3.6981 1.9955 3.7825

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