GENERAL INFO

Title: 000081043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1
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: -443.235250052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 4.0582 0.0392 4.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0053 -64.4789 -64.2116 2.4774 0.0168 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -443.235237914 Eh
Zero-point correction 0.215565 Eh
Thermal correction to Energy 0.227899 Eh
Thermal correction to Enthalpy 0.228843 Eh
Thermal correction to Gibbs Free Energy 0.178030 Eh
Sum of electronic and zero-point Energies -443.019673 Eh
Sum of electronic and thermal Energies -443.007339 Eh
Sum of electronic and thermal Enthalpies -443.006395 Eh
Sum of electronic and thermal Free Energies -443.057208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4675 4.0698 0.0035 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9666 -64.7818 -64.2110 -2.5636 0.0027 0.0151

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