GENERAL INFO

Title: 000064158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40184
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: -519.311985149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4407 -0.1875 0.0004 1.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8248 -72.5965 -71.6022 -0.1359 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -519.311980783 Eh
Zero-point correction 0.235264 Eh
Thermal correction to Energy 0.244654 Eh
Thermal correction to Enthalpy 0.245598 Eh
Thermal correction to Gibbs Free Energy 0.201343 Eh
Sum of electronic and zero-point Energies -519.076716 Eh
Sum of electronic and thermal Energies -519.067327 Eh
Sum of electronic and thermal Enthalpies -519.066383 Eh
Sum of electronic and thermal Free Energies -519.110637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4416 -0.1805 0.0001 1.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7847 -72.6035 -71.6021 -0.1849 0.0002 0.0000

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