GENERAL INFO

Title: 000100765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81266
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: -516.218189899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7878 -1.3636 -0.2244 3.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3946 -53.8984 -61.9010 -5.7839 -3.1760 -6.8929

JOB |

Energies

Energy Value Units
SCF Done: -516.218217467 Eh
Zero-point correction 0.192097 Eh
Thermal correction to Energy 0.204550 Eh
Thermal correction to Enthalpy 0.205495 Eh
Thermal correction to Gibbs Free Energy 0.152413 Eh
Sum of electronic and zero-point Energies -516.026120 Eh
Sum of electronic and thermal Energies -516.013667 Eh
Sum of electronic and thermal Enthalpies -516.012723 Eh
Sum of electronic and thermal Free Energies -516.065805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5604 -1.7617 0.1504 3.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8725 -57.4152 -60.0188 5.9874 -0.5946 7.7607

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