GENERAL INFO

Title: 000017869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.339923259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0248 2.3986 1.0081 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2735 -70.4237 -68.9399 4.0911 -1.2984 -1.9664

JOB |

Energies

Energy Value Units
SCF Done: -518.339919598 Eh
Zero-point correction 0.219516 Eh
Thermal correction to Energy 0.233157 Eh
Thermal correction to Enthalpy 0.234101 Eh
Thermal correction to Gibbs Free Energy 0.177747 Eh
Sum of electronic and zero-point Energies -518.120404 Eh
Sum of electronic and thermal Energies -518.106762 Eh
Sum of electronic and thermal Enthalpies -518.105818 Eh
Sum of electronic and thermal Free Energies -518.162172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0047 2.3873 1.0541 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3184 -70.6037 -69.1424 4.2158 -0.8475 -2.0110

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