GENERAL INFO

Title: 000039552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 2
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: -999.396066023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1253 -2.7653 1.5300 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3273 -146.2414 -139.5660 -7.1336 -6.3002 -6.6072

JOB |

Energies

Energy Value Units
SCF Done: -999.395989367 Eh
Zero-point correction 0.436475 Eh
Thermal correction to Energy 0.459781 Eh
Thermal correction to Enthalpy 0.460725 Eh
Thermal correction to Gibbs Free Energy 0.381835 Eh
Sum of electronic and zero-point Energies -998.959514 Eh
Sum of electronic and thermal Energies -998.936209 Eh
Sum of electronic and thermal Enthalpies -998.935264 Eh
Sum of electronic and thermal Free Energies -999.014154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0521 -2.6486 1.8105 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2892 -147.4180 -137.9456 -9.0325 -6.0788 -4.9197

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