GENERAL INFO

Title: 000181836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -976.557227276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2297 -3.5125 3.0404 5.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1936 -160.8450 -152.6267 0.4538 -2.1735 3.6807

JOB |

Energies

Energy Value Units
SCF Done: -976.557178546 Eh
Zero-point correction 0.389611 Eh
Thermal correction to Energy 0.411673 Eh
Thermal correction to Enthalpy 0.412618 Eh
Thermal correction to Gibbs Free Energy 0.337654 Eh
Sum of electronic and zero-point Energies -976.167568 Eh
Sum of electronic and thermal Energies -976.145505 Eh
Sum of electronic and thermal Enthalpies -976.144561 Eh
Sum of electronic and thermal Free Energies -976.219525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7089 -3.1662 -4.0444 6.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0835 -152.9232 -161.4888 2.7557 2.2815 -4.4888

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