GENERAL INFO

Title: 000117181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -751.735851654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4932 -0.9033 -3.9662 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0399 -100.4979 -100.3763 -0.2000 0.5218 -8.5277

JOB |

Energies

Energy Value Units
SCF Done: -751.735885100 Eh
Zero-point correction 0.358887 Eh
Thermal correction to Energy 0.379754 Eh
Thermal correction to Enthalpy 0.380699 Eh
Thermal correction to Gibbs Free Energy 0.307105 Eh
Sum of electronic and zero-point Energies -751.376998 Eh
Sum of electronic and thermal Energies -751.356131 Eh
Sum of electronic and thermal Enthalpies -751.355186 Eh
Sum of electronic and thermal Free Energies -751.428780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5602 0.9337 -3.9498 4.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0695 -100.7790 -100.3372 -0.8003 -0.0777 8.7120

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