GENERAL INFO

Title: 000168887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.561081701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9179 4.2955 0.3592 4.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6121 -49.7980 -55.0916 5.0206 -5.9968 0.6128

JOB |

Energies

Energy Value Units
SCF Done: -516.561122949 Eh
Zero-point correction 0.205981 Eh
Thermal correction to Energy 0.218121 Eh
Thermal correction to Enthalpy 0.219065 Eh
Thermal correction to Gibbs Free Energy 0.167612 Eh
Sum of electronic and zero-point Energies -516.355142 Eh
Sum of electronic and thermal Energies -516.343002 Eh
Sum of electronic and thermal Enthalpies -516.342058 Eh
Sum of electronic and thermal Free Energies -516.393510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7092 4.3696 0.5776 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7271 -49.7914 -55.8758 -3.1049 -5.2188 0.1094

Report data Creative Commons License
This HTML file Creative Commons License