GENERAL INFO

Title: 000141038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.997280724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1797 -1.0088 0.7332 2.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3119 -83.0013 -87.9716 -3.5347 -5.8990 -2.0893

JOB |

Energies

Energy Value Units
SCF Done: -598.997261949 Eh
Zero-point correction 0.302604 Eh
Thermal correction to Energy 0.320511 Eh
Thermal correction to Enthalpy 0.321455 Eh
Thermal correction to Gibbs Free Energy 0.256590 Eh
Sum of electronic and zero-point Energies -598.694658 Eh
Sum of electronic and thermal Energies -598.676751 Eh
Sum of electronic and thermal Enthalpies -598.675807 Eh
Sum of electronic and thermal Free Energies -598.740672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1742 0.9106 0.8668 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4946 -83.5434 -87.6978 -4.0846 5.7387 2.6673

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