GENERAL INFO

Title: 000161126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101799
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: -594.474390698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5142 -1.3397 -0.8445 2.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7639 -69.6834 -80.5843 12.2331 4.4035 2.4344

JOB |

Energies

Energy Value Units
SCF Done: -594.474405730 Eh
Zero-point correction 0.232862 Eh
Thermal correction to Energy 0.246886 Eh
Thermal correction to Enthalpy 0.247830 Eh
Thermal correction to Gibbs Free Energy 0.191624 Eh
Sum of electronic and zero-point Energies -594.241543 Eh
Sum of electronic and thermal Energies -594.227520 Eh
Sum of electronic and thermal Enthalpies -594.226576 Eh
Sum of electronic and thermal Free Energies -594.282781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4542 1.5262 -0.5975 2.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1125 -70.2057 -81.1233 13.4768 -2.0016 0.0467

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