GENERAL INFO

Title: 000083692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -668.701753462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1197 -0.4681 -0.0176 0.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4307 -85.2447 -73.9174 12.1824 4.1299 -6.3142

JOB |

Energies

Energy Value Units
SCF Done: -668.701759756 Eh
Zero-point correction 0.228101 Eh
Thermal correction to Energy 0.243764 Eh
Thermal correction to Enthalpy 0.244708 Eh
Thermal correction to Gibbs Free Energy 0.183347 Eh
Sum of electronic and zero-point Energies -668.473659 Eh
Sum of electronic and thermal Energies -668.457995 Eh
Sum of electronic and thermal Enthalpies -668.457051 Eh
Sum of electronic and thermal Free Energies -668.518412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 -0.4713 -0.0166 0.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7178 -85.9285 -73.9154 11.7943 3.9079 -6.4406

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