GENERAL INFO

Title: 000151105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -633.728668942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7149 3.4450 0.2583 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3538 -74.2466 -88.3810 5.6788 -0.9817 0.7078

JOB |

Energies

Energy Value Units
SCF Done: -633.728665207 Eh
Zero-point correction 0.260741 Eh
Thermal correction to Energy 0.276176 Eh
Thermal correction to Enthalpy 0.277121 Eh
Thermal correction to Gibbs Free Energy 0.216468 Eh
Sum of electronic and zero-point Energies -633.467924 Eh
Sum of electronic and thermal Energies -633.452489 Eh
Sum of electronic and thermal Enthalpies -633.451545 Eh
Sum of electronic and thermal Free Energies -633.512198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6335 -3.4747 -0.3652 3.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4800 -74.8501 -88.3512 -6.6213 0.6727 1.1429

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