GENERAL INFO

Title: 000034724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27953
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: -707.955203297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5829 1.2902 2.9446 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6803 -87.3539 -86.0221 7.7228 6.8599 0.2403

JOB |

Energies

Energy Value Units
SCF Done: -707.955216812 Eh
Zero-point correction 0.256745 Eh
Thermal correction to Energy 0.272627 Eh
Thermal correction to Enthalpy 0.273571 Eh
Thermal correction to Gibbs Free Energy 0.215344 Eh
Sum of electronic and zero-point Energies -707.698472 Eh
Sum of electronic and thermal Energies -707.682590 Eh
Sum of electronic and thermal Enthalpies -707.681646 Eh
Sum of electronic and thermal Free Energies -707.739872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6437 1.1528 -2.9477 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9397 -87.8382 -86.4423 -7.1505 6.8843 0.1866

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