GENERAL INFO

Title: 000066925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -707.904877457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4725 -0.2118 0.0721 1.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7825 -85.3673 -84.0864 8.4272 -0.4334 -2.1095

JOB |

Energies

Energy Value Units
SCF Done: -707.904856941 Eh
Zero-point correction 0.255920 Eh
Thermal correction to Energy 0.273549 Eh
Thermal correction to Enthalpy 0.274493 Eh
Thermal correction to Gibbs Free Energy 0.206062 Eh
Sum of electronic and zero-point Energies -707.648937 Eh
Sum of electronic and thermal Energies -707.631308 Eh
Sum of electronic and thermal Enthalpies -707.630364 Eh
Sum of electronic and thermal Free Energies -707.698795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4727 -0.2110 -0.0684 1.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8589 -85.1823 -84.2448 -8.5043 -0.1210 2.1209

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