GENERAL INFO

Title: 000018120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.660627345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -1.4717 -3.1721 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3415 -130.3711 -126.5062 -18.0405 -9.3297 -10.3515

JOB |

Energies

Energy Value Units
SCF Done: -920.660580645 Eh
Zero-point correction 0.366760 Eh
Thermal correction to Energy 0.386652 Eh
Thermal correction to Enthalpy 0.387597 Eh
Thermal correction to Gibbs Free Energy 0.317490 Eh
Sum of electronic and zero-point Energies -920.293821 Eh
Sum of electronic and thermal Energies -920.273928 Eh
Sum of electronic and thermal Enthalpies -920.272984 Eh
Sum of electronic and thermal Free Energies -920.343091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1032 -1.5271 3.1441 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2088 -130.3979 -125.7366 18.6142 -9.1747 9.7426

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