GENERAL INFO

Title: 000046316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -997.062997546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2430 -3.1972 1.7189 5.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7224 -131.8921 -143.4568 -3.1319 2.5239 2.9881

JOB |

Energies

Energy Value Units
SCF Done: -997.062994610 Eh
Zero-point correction 0.391012 Eh
Thermal correction to Energy 0.414577 Eh
Thermal correction to Enthalpy 0.415521 Eh
Thermal correction to Gibbs Free Energy 0.335003 Eh
Sum of electronic and zero-point Energies -996.671983 Eh
Sum of electronic and thermal Energies -996.648418 Eh
Sum of electronic and thermal Enthalpies -996.647474 Eh
Sum of electronic and thermal Free Energies -996.727992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2019 3.2585 1.7044 5.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4059 -132.3745 -143.5994 -1.7508 -2.2708 -3.3227

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