GENERAL INFO

Title: 000189229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -594.488381897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3707 -3.9560 0.4768 5.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0102 -80.0004 -79.0017 0.0787 4.6617 2.3002

JOB |

Energies

Energy Value Units
SCF Done: -594.488368153 Eh
Zero-point correction 0.231982 Eh
Thermal correction to Energy 0.246875 Eh
Thermal correction to Enthalpy 0.247819 Eh
Thermal correction to Gibbs Free Energy 0.189963 Eh
Sum of electronic and zero-point Energies -594.256387 Eh
Sum of electronic and thermal Energies -594.241493 Eh
Sum of electronic and thermal Enthalpies -594.240549 Eh
Sum of electronic and thermal Free Energies -594.298405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9384 4.3502 -0.7386 5.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8924 -79.5226 -79.3360 -0.9166 -4.6515 1.9609

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