GENERAL INFO

Title: 000101373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -593.494239257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9677 -1.1575 0.0612 2.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7703 -72.8154 -72.1363 7.3908 2.2098 0.6484

JOB |

Energies

Energy Value Units
SCF Done: -593.494241872 Eh
Zero-point correction 0.227901 Eh
Thermal correction to Energy 0.240853 Eh
Thermal correction to Enthalpy 0.241797 Eh
Thermal correction to Gibbs Free Energy 0.186886 Eh
Sum of electronic and zero-point Energies -593.266341 Eh
Sum of electronic and thermal Energies -593.253389 Eh
Sum of electronic and thermal Enthalpies -593.252445 Eh
Sum of electronic and thermal Free Energies -593.307356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9632 -1.1591 -0.1348 2.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9440 -72.6417 -72.2220 -7.5015 1.6683 -0.7950

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