GENERAL INFO

Title: 000046093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31470
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: -727.076184229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0690 -0.1100 -1.3110 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1536 -90.3484 -99.4090 -3.2612 4.5396 -2.8727

JOB |

Energies

Energy Value Units
SCF Done: -727.076158072 Eh
Zero-point correction 0.282771 Eh
Thermal correction to Energy 0.300166 Eh
Thermal correction to Enthalpy 0.301110 Eh
Thermal correction to Gibbs Free Energy 0.236315 Eh
Sum of electronic and zero-point Energies -726.793387 Eh
Sum of electronic and thermal Energies -726.775992 Eh
Sum of electronic and thermal Enthalpies -726.775048 Eh
Sum of electronic and thermal Free Energies -726.839843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0295 0.3011 1.3132 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0132 -91.1994 -98.4956 1.3879 -5.6579 -3.3139

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