GENERAL INFO

Title: 000154368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97742
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): 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: -633.674972267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3351 0.3470 -1.4352 1.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0413 -77.8003 -88.4571 -4.3821 1.2329 0.7087

JOB |

Energies

Energy Value Units
SCF Done: -633.674974265 Eh
Zero-point correction 0.259454 Eh
Thermal correction to Energy 0.275460 Eh
Thermal correction to Enthalpy 0.276404 Eh
Thermal correction to Gibbs Free Energy 0.214293 Eh
Sum of electronic and zero-point Energies -633.415520 Eh
Sum of electronic and thermal Energies -633.399514 Eh
Sum of electronic and thermal Enthalpies -633.398570 Eh
Sum of electronic and thermal Free Energies -633.460681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 0.3439 -1.4354 1.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9345 -77.7759 -88.4746 -4.3039 0.9742 0.6828

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