GENERAL INFO

Title: 000083698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55234
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: -403.984022475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7824 3.9895 0.8775 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0792 -58.3406 -57.5998 1.9755 1.0707 -0.3425

JOB |

Energies

Energy Value Units
SCF Done: -403.984017269 Eh
Zero-point correction 0.188301 Eh
Thermal correction to Energy 0.199374 Eh
Thermal correction to Enthalpy 0.200318 Eh
Thermal correction to Gibbs Free Energy 0.151100 Eh
Sum of electronic and zero-point Energies -403.795717 Eh
Sum of electronic and thermal Energies -403.784643 Eh
Sum of electronic and thermal Enthalpies -403.783699 Eh
Sum of electronic and thermal Free Energies -403.832917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 3.9808 0.9610 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1532 -58.8133 -57.6599 2.1874 1.2174 -0.5228

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