GENERAL INFO

Title: 000117505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89494
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: -707.949253944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8605 -2.1750 0.4010 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8227 -81.2906 -84.4300 0.4645 7.7107 -0.8981

JOB |

Energies

Energy Value Units
SCF Done: -707.949273717 Eh
Zero-point correction 0.256509 Eh
Thermal correction to Energy 0.273437 Eh
Thermal correction to Enthalpy 0.274381 Eh
Thermal correction to Gibbs Free Energy 0.210972 Eh
Sum of electronic and zero-point Energies -707.692765 Eh
Sum of electronic and thermal Energies -707.675836 Eh
Sum of electronic and thermal Enthalpies -707.674892 Eh
Sum of electronic and thermal Free Energies -707.738301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 -2.0418 0.3799 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8424 -81.3469 -84.7088 0.4278 7.7263 -1.3495

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