GENERAL INFO

Title: 000179252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.102917919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9723 -0.5878 -0.0629 4.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1161 -64.1821 -59.7029 0.4826 1.0500 -1.2007

JOB |

Energies

Energy Value Units
SCF Done: -516.102881614 Eh
Zero-point correction 0.190299 Eh
Thermal correction to Energy 0.202451 Eh
Thermal correction to Enthalpy 0.203395 Eh
Thermal correction to Gibbs Free Energy 0.151349 Eh
Sum of electronic and zero-point Energies -515.912582 Eh
Sum of electronic and thermal Energies -515.900431 Eh
Sum of electronic and thermal Enthalpies -515.899487 Eh
Sum of electronic and thermal Free Energies -515.951533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9743 0.5741 -0.0486 4.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7748 -64.2794 -59.5549 -0.5370 -0.7592 -0.9464

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