GENERAL INFO

Title: 000057563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 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: -674.132894178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 1.8304 -0.3406 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0399 -94.4599 -94.1437 -5.6713 3.4911 -2.7340

JOB |

Energies

Energy Value Units
SCF Done: -674.132892086 Eh
Zero-point correction 0.313778 Eh
Thermal correction to Energy 0.329727 Eh
Thermal correction to Enthalpy 0.330671 Eh
Thermal correction to Gibbs Free Energy 0.267599 Eh
Sum of electronic and zero-point Energies -673.819114 Eh
Sum of electronic and thermal Energies -673.803165 Eh
Sum of electronic and thermal Enthalpies -673.802221 Eh
Sum of electronic and thermal Free Energies -673.865293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0499 1.7682 0.4710 2.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5247 -94.5482 -93.5655 5.6419 4.0811 2.8650

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