GENERAL INFO

Title: 000287787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2
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: -997.019638376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5412 1.9995 -0.7067 2.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0123 -127.5110 -134.8760 1.2415 5.5978 0.9067

JOB |

Energies

Energy Value Units
SCF Done: -997.019715284 Eh
Zero-point correction 0.395448 Eh
Thermal correction to Energy 0.415985 Eh
Thermal correction to Enthalpy 0.416929 Eh
Thermal correction to Gibbs Free Energy 0.346452 Eh
Sum of electronic and zero-point Energies -996.624268 Eh
Sum of electronic and thermal Energies -996.603730 Eh
Sum of electronic and thermal Enthalpies -996.602786 Eh
Sum of electronic and thermal Free Energies -996.673263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6303 1.8955 0.7894 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3739 -127.6266 -134.4574 -2.1621 4.9609 -0.0919

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