GENERAL INFO

Title: 000142730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 2
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: -598.003753087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1219 3.8486 -1.1046 4.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9147 -86.3328 -84.3080 14.5354 -4.4915 -1.1153

JOB |

Energies

Energy Value Units
SCF Done: -598.003731643 Eh
Zero-point correction 0.298977 Eh
Thermal correction to Energy 0.315675 Eh
Thermal correction to Enthalpy 0.316619 Eh
Thermal correction to Gibbs Free Energy 0.251843 Eh
Sum of electronic and zero-point Energies -597.704754 Eh
Sum of electronic and thermal Energies -597.688057 Eh
Sum of electronic and thermal Enthalpies -597.687113 Eh
Sum of electronic and thermal Free Energies -597.751888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1030 -3.7952 -1.2922 4.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9098 -86.6412 -84.2207 14.5409 5.2908 0.9497

Report data Creative Commons License
This HTML file Creative Commons License