GENERAL INFO

Title: 000021923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13992
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: -707.826023737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3800 -3.3974 4.3915 5.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2334 -88.9041 -87.6742 6.2483 -5.8149 -0.2084

JOB |

Energies

Energy Value Units
SCF Done: -707.825911742 Eh
Zero-point correction 0.258459 Eh
Thermal correction to Energy 0.273756 Eh
Thermal correction to Enthalpy 0.274700 Eh
Thermal correction to Gibbs Free Energy 0.215431 Eh
Sum of electronic and zero-point Energies -707.567453 Eh
Sum of electronic and thermal Energies -707.552155 Eh
Sum of electronic and thermal Enthalpies -707.551211 Eh
Sum of electronic and thermal Free Energies -707.610481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3949 -3.7802 -4.0653 5.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1188 -89.3541 -87.4972 -6.6715 -5.4215 0.2068

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