GENERAL INFO

Title: 000062946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -519.319590775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3083 -0.8426 -0.9117 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0024 -71.8299 -69.5786 4.6674 -2.0672 2.1606

JOB |

Energies

Energy Value Units
SCF Done: -519.319555516 Eh
Zero-point correction 0.229163 Eh
Thermal correction to Energy 0.241961 Eh
Thermal correction to Enthalpy 0.242906 Eh
Thermal correction to Gibbs Free Energy 0.189690 Eh
Sum of electronic and zero-point Energies -519.090392 Eh
Sum of electronic and thermal Energies -519.077594 Eh
Sum of electronic and thermal Enthalpies -519.076650 Eh
Sum of electronic and thermal Free Energies -519.129866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3488 -0.3234 1.1181 2.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8694 -73.2485 -68.2240 -4.9270 -0.0599 -0.3098

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