GENERAL INFO

Title: 000233241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.428706554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8281 -0.4032 1.1839 1.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0020 -119.5698 -119.5292 0.2999 9.2460 0.2185

JOB |

Energies

Energy Value Units
SCF Done: -865.428716161 Eh
Zero-point correction 0.351642 Eh
Thermal correction to Energy 0.369363 Eh
Thermal correction to Enthalpy 0.370307 Eh
Thermal correction to Gibbs Free Energy 0.306937 Eh
Sum of electronic and zero-point Energies -865.077074 Eh
Sum of electronic and thermal Energies -865.059353 Eh
Sum of electronic and thermal Enthalpies -865.058409 Eh
Sum of electronic and thermal Free Energies -865.121779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7619 0.5960 -1.1465 1.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3162 -119.4439 -119.5820 0.6248 -8.9799 -1.0340

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