GENERAL INFO

Title: 000112187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -601.443997156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6746 0.5855 -3.4544 3.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3952 -87.3084 -93.8336 3.8339 -1.7549 0.6444

JOB |

Energies

Energy Value Units
SCF Done: -601.443990496 Eh
Zero-point correction 0.351198 Eh
Thermal correction to Energy 0.369686 Eh
Thermal correction to Enthalpy 0.370630 Eh
Thermal correction to Gibbs Free Energy 0.303661 Eh
Sum of electronic and zero-point Energies -601.092793 Eh
Sum of electronic and thermal Energies -601.074305 Eh
Sum of electronic and thermal Enthalpies -601.073361 Eh
Sum of electronic and thermal Free Energies -601.140330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 -0.5742 3.4179 3.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3294 -87.2804 -94.0487 -3.7894 1.5620 0.7759

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