GENERAL INFO

Title: 000080204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -557.424055869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0691 -6.0827 -0.2253 6.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8148 -78.2000 -79.3638 -1.6042 -0.8133 -0.4573

JOB |

Energies

Energy Value Units
SCF Done: -557.424054517 Eh
Zero-point correction 0.237075 Eh
Thermal correction to Energy 0.250003 Eh
Thermal correction to Enthalpy 0.250947 Eh
Thermal correction to Gibbs Free Energy 0.197936 Eh
Sum of electronic and zero-point Energies -557.186980 Eh
Sum of electronic and thermal Energies -557.174052 Eh
Sum of electronic and thermal Enthalpies -557.173108 Eh
Sum of electronic and thermal Free Energies -557.226118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -6.0586 0.5914 6.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7608 -78.1031 -79.4730 1.7606 -0.7998 0.5994

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