GENERAL INFO

Title: 000287915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO
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: -790.440492811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2769 -0.5969 -0.0108 0.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3049 -106.4642 -117.3610 -3.0563 3.1183 8.8784

JOB |

Energies

Energy Value Units
SCF Done: -790.440548780 Eh
Zero-point correction 0.356287 Eh
Thermal correction to Energy 0.376982 Eh
Thermal correction to Enthalpy 0.377927 Eh
Thermal correction to Gibbs Free Energy 0.303192 Eh
Sum of electronic and zero-point Energies -790.084262 Eh
Sum of electronic and thermal Energies -790.063566 Eh
Sum of electronic and thermal Enthalpies -790.062622 Eh
Sum of electronic and thermal Free Energies -790.137357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 -0.5946 0.0632 0.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0795 -108.0341 -115.8319 3.4611 2.7755 -9.6707

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