GENERAL INFO

Title: 000085796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -592.279109437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0495 -1.1580 1.2190 3.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6509 -78.2321 -65.1748 -6.8665 -2.3511 1.0292

JOB |

Energies

Energy Value Units
SCF Done: -592.279099145 Eh
Zero-point correction 0.203309 Eh
Thermal correction to Energy 0.216979 Eh
Thermal correction to Enthalpy 0.217923 Eh
Thermal correction to Gibbs Free Energy 0.162723 Eh
Sum of electronic and zero-point Energies -592.075791 Eh
Sum of electronic and thermal Energies -592.062120 Eh
Sum of electronic and thermal Enthalpies -592.061176 Eh
Sum of electronic and thermal Free Energies -592.116376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1192 1.2105 0.9643 3.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9181 -78.5535 -64.8014 -6.4315 1.9806 -0.7957

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