GENERAL INFO

Title: 000111270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -405.152260812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 2.4423 -0.4725 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9597 -56.4780 -58.7362 0.9533 -2.4122 0.8321

JOB |

Energies

Energy Value Units
SCF Done: -405.152249670 Eh
Zero-point correction 0.213119 Eh
Thermal correction to Energy 0.223598 Eh
Thermal correction to Enthalpy 0.224542 Eh
Thermal correction to Gibbs Free Energy 0.177083 Eh
Sum of electronic and zero-point Energies -404.939131 Eh
Sum of electronic and thermal Energies -404.928652 Eh
Sum of electronic and thermal Enthalpies -404.927708 Eh
Sum of electronic and thermal Free Energies -404.975166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 -1.9843 1.5004 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8945 -56.3163 -59.0584 0.0766 2.5672 -0.3611

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