GENERAL INFO

Title: 000132790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -519.225076615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3066 -0.0860 1.5540 1.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2145 -76.0161 -69.6164 5.2489 -1.6183 2.7185

JOB |

Energies

Energy Value Units
SCF Done: -519.225061727 Eh
Zero-point correction 0.230979 Eh
Thermal correction to Energy 0.242383 Eh
Thermal correction to Enthalpy 0.243327 Eh
Thermal correction to Gibbs Free Energy 0.193022 Eh
Sum of electronic and zero-point Energies -518.994082 Eh
Sum of electronic and thermal Energies -518.982679 Eh
Sum of electronic and thermal Enthalpies -518.981735 Eh
Sum of electronic and thermal Free Energies -519.032040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3116 -1.2536 0.9210 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3956 -68.9993 -76.4942 1.6485 5.2782 -1.7688

Report data Creative Commons License
This HTML file Creative Commons License