GENERAL INFO

Title: 000117182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 3
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: -750.514023009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 -0.2590 -4.4218 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5297 -95.7417 -99.9730 0.1750 4.5892 -4.6057

JOB |

Energies

Energy Value Units
SCF Done: -750.513972135 Eh
Zero-point correction 0.335332 Eh
Thermal correction to Energy 0.355021 Eh
Thermal correction to Enthalpy 0.355965 Eh
Thermal correction to Gibbs Free Energy 0.285241 Eh
Sum of electronic and zero-point Energies -750.178640 Eh
Sum of electronic and thermal Energies -750.158951 Eh
Sum of electronic and thermal Enthalpies -750.158007 Eh
Sum of electronic and thermal Free Energies -750.228731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 0.5917 -4.3895 4.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3897 -96.4423 -99.4863 0.4885 -4.8864 4.8250

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