GENERAL INFO

Title: 000085577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -639.446807443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1943 -4.7488 0.4402 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8851 -100.8203 -94.4644 28.9389 -6.0784 1.8038

JOB |

Energies

Energy Value Units
SCF Done: -639.446808587 Eh
Zero-point correction 0.355495 Eh
Thermal correction to Energy 0.375232 Eh
Thermal correction to Enthalpy 0.376176 Eh
Thermal correction to Gibbs Free Energy 0.302094 Eh
Sum of electronic and zero-point Energies -639.091314 Eh
Sum of electronic and thermal Energies -639.071577 Eh
Sum of electronic and thermal Enthalpies -639.070633 Eh
Sum of electronic and thermal Free Energies -639.144714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 -4.7657 0.4808 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3539 -102.3506 -94.4678 30.0498 -6.3885 1.9086

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