GENERAL INFO

Title: 000279116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.342451888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3654 0.0556 4.1920 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1089 -104.1960 -124.4744 0.9215 2.7492 -1.1202

JOB |

Energies

Energy Value Units
SCF Done: -789.342438371 Eh
Zero-point correction 0.336714 Eh
Thermal correction to Energy 0.355598 Eh
Thermal correction to Enthalpy 0.356542 Eh
Thermal correction to Gibbs Free Energy 0.289302 Eh
Sum of electronic and zero-point Energies -789.005725 Eh
Sum of electronic and thermal Energies -788.986841 Eh
Sum of electronic and thermal Enthalpies -788.985897 Eh
Sum of electronic and thermal Free Energies -789.053137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3508 0.2180 4.1873 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2380 -104.1514 -124.9348 0.7137 -2.0252 -0.0657

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