GENERAL INFO

Title: 000029583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -634.918175151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1010 -2.7013 -1.0973 3.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1997 -90.6439 -84.1936 -6.1913 -2.7810 -1.1945

JOB |

Energies

Energy Value Units
SCF Done: -634.918151375 Eh
Zero-point correction 0.285091 Eh
Thermal correction to Energy 0.300325 Eh
Thermal correction to Enthalpy 0.301270 Eh
Thermal correction to Gibbs Free Energy 0.240907 Eh
Sum of electronic and zero-point Energies -634.633061 Eh
Sum of electronic and thermal Energies -634.617826 Eh
Sum of electronic and thermal Enthalpies -634.616882 Eh
Sum of electronic and thermal Free Energies -634.677244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0790 2.8129 0.8266 3.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3822 -91.1505 -83.9713 6.5102 2.3194 -0.5525

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