GENERAL INFO

Title: 000144994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79650
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: -599.049267019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3758 5.6603 -1.4208 7.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5204 -100.1400 -87.5211 -10.7107 1.6787 0.9873

JOB |

Energies

Energy Value Units
SCF Done: -599.049268051 Eh
Zero-point correction 0.307014 Eh
Thermal correction to Energy 0.323205 Eh
Thermal correction to Enthalpy 0.324149 Eh
Thermal correction to Gibbs Free Energy 0.263648 Eh
Sum of electronic and zero-point Energies -598.742254 Eh
Sum of electronic and thermal Energies -598.726063 Eh
Sum of electronic and thermal Enthalpies -598.725119 Eh
Sum of electronic and thermal Free Energies -598.785620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3262 -5.6814 -1.4869 7.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8450 -100.8138 -87.5008 -11.1079 -1.6487 -1.1081

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