GENERAL INFO

Title: 000299268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188202
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: -865.388355794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 -1.1012 -0.7826 1.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1295 -117.6965 -126.2327 5.0308 -2.6144 -3.3372

JOB |

Energies

Energy Value Units
SCF Done: -865.388317724 Eh
Zero-point correction 0.343889 Eh
Thermal correction to Energy 0.364525 Eh
Thermal correction to Enthalpy 0.365469 Eh
Thermal correction to Gibbs Free Energy 0.292038 Eh
Sum of electronic and zero-point Energies -865.044428 Eh
Sum of electronic and thermal Energies -865.023793 Eh
Sum of electronic and thermal Enthalpies -865.022849 Eh
Sum of electronic and thermal Free Energies -865.096280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4751 0.8991 0.9307 1.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1701 -116.3777 -126.9067 -6.0023 1.9875 -2.5434

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