GENERAL INFO

Title: 000050414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32889
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: -727.063802644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3749 -0.7751 -2.7964 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7438 -85.0752 -96.7083 4.3299 -0.7940 4.5946

JOB |

Energies

Energy Value Units
SCF Done: -727.063790887 Eh
Zero-point correction 0.284104 Eh
Thermal correction to Energy 0.301200 Eh
Thermal correction to Enthalpy 0.302145 Eh
Thermal correction to Gibbs Free Energy 0.237350 Eh
Sum of electronic and zero-point Energies -726.779687 Eh
Sum of electronic and thermal Energies -726.762590 Eh
Sum of electronic and thermal Enthalpies -726.761646 Eh
Sum of electronic and thermal Free Energies -726.826441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4139 -0.9559 -2.7341 2.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7138 -85.4736 -97.5789 4.5702 -0.3346 3.5776

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