GENERAL INFO

Title: 000193872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -554.306743138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 1.5561 -4.1043 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6777 -66.9024 -66.7710 -0.7384 4.0380 1.7472

JOB |

Energies

Energy Value Units
SCF Done: -554.306700054 Eh
Zero-point correction 0.197549 Eh
Thermal correction to Energy 0.210655 Eh
Thermal correction to Enthalpy 0.211599 Eh
Thermal correction to Gibbs Free Energy 0.155837 Eh
Sum of electronic and zero-point Energies -554.109151 Eh
Sum of electronic and thermal Energies -554.096045 Eh
Sum of electronic and thermal Enthalpies -554.095101 Eh
Sum of electronic and thermal Free Energies -554.150863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 2.0060 3.9109 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1669 -67.0205 -67.5488 1.1418 4.2185 -1.6828

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