GENERAL INFO

Title: 000164949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.327914836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9729 2.2410 -4.1538 5.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5545 -63.4885 -87.4850 0.1499 -8.0028 9.4424

JOB |

Energies

Energy Value Units
SCF Done: -652.327947763 Eh
Zero-point correction 0.293857 Eh
Thermal correction to Energy 0.310033 Eh
Thermal correction to Enthalpy 0.310977 Eh
Thermal correction to Gibbs Free Energy 0.247883 Eh
Sum of electronic and zero-point Energies -652.034091 Eh
Sum of electronic and thermal Energies -652.017915 Eh
Sum of electronic and thermal Enthalpies -652.016970 Eh
Sum of electronic and thermal Free Energies -652.080065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0559 2.8771 4.1285 5.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4171 -64.2101 -86.1329 -1.4403 -9.1913 -10.2388

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