GENERAL INFO

Title: 000117243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 3
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: -633.981679494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 -0.4753 0.5976 0.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4010 -90.0544 -83.9177 -0.5977 9.4859 -10.5168

JOB |

Energies

Energy Value Units
SCF Done: -633.981505425 Eh
Zero-point correction 0.276128 Eh
Thermal correction to Energy 0.292190 Eh
Thermal correction to Enthalpy 0.293134 Eh
Thermal correction to Gibbs Free Energy 0.232972 Eh
Sum of electronic and zero-point Energies -633.705377 Eh
Sum of electronic and thermal Energies -633.689315 Eh
Sum of electronic and thermal Enthalpies -633.688371 Eh
Sum of electronic and thermal Free Energies -633.748533 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4581 -0.4313 -0.5704 0.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0467 -89.1734 -85.1010 -2.1113 10.6558 9.1448

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