GENERAL INFO

Title: 000166845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 4
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: -668.682001117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2581 -2.4134 0.4124 2.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1769 -75.4882 -85.0243 -2.5946 6.7089 6.7455

JOB |

Energies

Energy Value Units
SCF Done: -668.681973744 Eh
Zero-point correction 0.229058 Eh
Thermal correction to Energy 0.244247 Eh
Thermal correction to Enthalpy 0.245191 Eh
Thermal correction to Gibbs Free Energy 0.185082 Eh
Sum of electronic and zero-point Energies -668.452915 Eh
Sum of electronic and thermal Energies -668.437727 Eh
Sum of electronic and thermal Enthalpies -668.436783 Eh
Sum of electronic and thermal Free Energies -668.496891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4292 2.3143 -0.4230 2.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4170 -75.5750 -85.8979 1.5448 -5.6319 6.8676

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