GENERAL INFO

Title: 000146965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.913630565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3341 -0.8526 -1.9398 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7040 -127.9328 -135.4198 11.4325 -18.6872 0.2783

JOB |

Energies

Energy Value Units
SCF Done: -921.913576542 Eh
Zero-point correction 0.386457 Eh
Thermal correction to Energy 0.408358 Eh
Thermal correction to Enthalpy 0.409302 Eh
Thermal correction to Gibbs Free Energy 0.334357 Eh
Sum of electronic and zero-point Energies -921.527120 Eh
Sum of electronic and thermal Energies -921.505218 Eh
Sum of electronic and thermal Enthalpies -921.504274 Eh
Sum of electronic and thermal Free Energies -921.579220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3130 -0.2564 -2.1070 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8527 -128.4490 -135.0305 16.3672 -14.8313 2.2145

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