GENERAL INFO

Title: 000191801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 4
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: -630.583412297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9290 3.5075 -0.9265 4.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3415 -74.5251 -72.1237 4.1736 -1.2059 -3.2895

JOB |

Energies

Energy Value Units
SCF Done: -630.583448062 Eh
Zero-point correction 0.225997 Eh
Thermal correction to Energy 0.239045 Eh
Thermal correction to Enthalpy 0.239989 Eh
Thermal correction to Gibbs Free Energy 0.187143 Eh
Sum of electronic and zero-point Energies -630.357452 Eh
Sum of electronic and thermal Energies -630.344403 Eh
Sum of electronic and thermal Enthalpies -630.343459 Eh
Sum of electronic and thermal Free Energies -630.396305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8565 3.5895 -0.7417 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4611 -74.2183 -72.2422 4.0417 -1.3343 -3.6348

Report data Creative Commons License
This HTML file Creative Commons License