GENERAL INFO

Title: 000009036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -867.697777378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3393 0.1192 0.7335 0.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8208 -120.4802 -126.6921 10.9775 3.3578 5.3738

JOB |

Energies

Energy Value Units
SCF Done: -867.697743052 Eh
Zero-point correction 0.396668 Eh
Thermal correction to Energy 0.415113 Eh
Thermal correction to Enthalpy 0.416057 Eh
Thermal correction to Gibbs Free Energy 0.351647 Eh
Sum of electronic and zero-point Energies -867.301075 Eh
Sum of electronic and thermal Energies -867.282630 Eh
Sum of electronic and thermal Enthalpies -867.281686 Eh
Sum of electronic and thermal Free Energies -867.346096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 -0.1841 -0.7218 0.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4179 -119.0535 -127.4954 -11.1235 -2.3929 4.9274

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