GENERAL INFO

Title: 000139630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.928241338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0056 0.2905 -0.0073 1.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6668 -55.9589 -54.7085 0.4060 1.7854 0.0988

JOB |

Energies

Energy Value Units
SCF Done: -403.928224238 Eh
Zero-point correction 0.191031 Eh
Thermal correction to Energy 0.200536 Eh
Thermal correction to Enthalpy 0.201480 Eh
Thermal correction to Gibbs Free Energy 0.156381 Eh
Sum of electronic and zero-point Energies -403.737194 Eh
Sum of electronic and thermal Energies -403.727688 Eh
Sum of electronic and thermal Enthalpies -403.726744 Eh
Sum of electronic and thermal Free Energies -403.771843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0099 0.2751 -0.0117 1.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5867 -55.9746 -54.7312 -0.4831 1.7567 -0.0733

Report data Creative Commons License
This HTML file Creative Commons License