GENERAL INFO

Title: 000126850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67897
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: -921.888561136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0321 -0.1057 -2.2258 2.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0454 -128.4713 -134.1409 11.7396 -8.6822 -2.7622

JOB |

Energies

Energy Value Units
SCF Done: -921.888471460 Eh
Zero-point correction 0.388944 Eh
Thermal correction to Energy 0.409844 Eh
Thermal correction to Enthalpy 0.410788 Eh
Thermal correction to Gibbs Free Energy 0.339124 Eh
Sum of electronic and zero-point Energies -921.499528 Eh
Sum of electronic and thermal Energies -921.478628 Eh
Sum of electronic and thermal Enthalpies -921.477684 Eh
Sum of electronic and thermal Free Energies -921.549347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0354 -0.1593 2.2215 2.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4257 -130.5533 -134.0733 -9.8492 -9.7254 2.4769

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