GENERAL INFO

Title: 000032986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -559.739206553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1998 0.7074 -0.8276 1.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4759 -78.9330 -77.7579 1.2436 -0.2783 1.4279

JOB |

Energies

Energy Value Units
SCF Done: -559.739193834 Eh
Zero-point correction 0.278682 Eh
Thermal correction to Energy 0.293598 Eh
Thermal correction to Enthalpy 0.294542 Eh
Thermal correction to Gibbs Free Energy 0.234516 Eh
Sum of electronic and zero-point Energies -559.460512 Eh
Sum of electronic and thermal Energies -559.445596 Eh
Sum of electronic and thermal Enthalpies -559.444652 Eh
Sum of electronic and thermal Free Energies -559.504677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2169 -0.6429 0.8747 1.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3326 -78.8381 -77.9318 -1.3771 0.4429 1.5082

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