GENERAL INFO

Title: 000020045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15134
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: -727.078348426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5501 -2.2042 1.4337 4.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0646 -114.9319 -93.8630 -12.4880 0.1080 3.7250

JOB |

Energies

Energy Value Units
SCF Done: -727.078300723 Eh
Zero-point correction 0.282264 Eh
Thermal correction to Energy 0.299805 Eh
Thermal correction to Enthalpy 0.300749 Eh
Thermal correction to Gibbs Free Energy 0.236010 Eh
Sum of electronic and zero-point Energies -726.796037 Eh
Sum of electronic and thermal Energies -726.778496 Eh
Sum of electronic and thermal Enthalpies -726.777552 Eh
Sum of electronic and thermal Free Energies -726.842291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3591 3.5603 -1.1286 4.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2432 -107.2260 -93.0894 8.3666 0.0161 1.6335

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