GENERAL INFO

Title: 000190384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -789.331357163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4141 0.4668 3.6395 3.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5114 -104.9607 -121.9431 -0.3714 5.8377 -4.2494

JOB |

Energies

Energy Value Units
SCF Done: -789.331365077 Eh
Zero-point correction 0.336114 Eh
Thermal correction to Energy 0.355043 Eh
Thermal correction to Enthalpy 0.355987 Eh
Thermal correction to Gibbs Free Energy 0.288890 Eh
Sum of electronic and zero-point Energies -788.995251 Eh
Sum of electronic and thermal Energies -788.976322 Eh
Sum of electronic and thermal Enthalpies -788.975378 Eh
Sum of electronic and thermal Free Energies -789.042475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 0.4468 3.6528 3.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9042 -104.8622 -121.9617 -0.1666 5.9060 -3.6720

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