GENERAL INFO

Title: 000093825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -790.485208360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1968 -1.0882 -0.2166 1.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0281 -109.9161 -114.8676 -9.7492 -5.2517 1.8866

JOB |

Energies

Energy Value Units
SCF Done: -790.485214520 Eh
Zero-point correction 0.362429 Eh
Thermal correction to Energy 0.380185 Eh
Thermal correction to Enthalpy 0.381129 Eh
Thermal correction to Gibbs Free Energy 0.315868 Eh
Sum of electronic and zero-point Energies -790.122785 Eh
Sum of electronic and thermal Energies -790.105030 Eh
Sum of electronic and thermal Enthalpies -790.104086 Eh
Sum of electronic and thermal Free Energies -790.169347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2390 1.0637 0.2867 1.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2968 -110.9693 -114.5997 9.0598 5.9496 1.9718

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