GENERAL INFO

Title: 000120961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -1052.27622890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3256 1.3234 1.0710 2.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5797 -140.0702 -140.9207 2.9804 6.1250 -0.5759

JOB |

Energies

Energy Value Units
SCF Done: -1052.27627567 Eh
Zero-point correction 0.408569 Eh
Thermal correction to Energy 0.431993 Eh
Thermal correction to Enthalpy 0.432937 Eh
Thermal correction to Gibbs Free Energy 0.352220 Eh
Sum of electronic and zero-point Energies -1051.867706 Eh
Sum of electronic and thermal Energies -1051.844282 Eh
Sum of electronic and thermal Enthalpies -1051.843338 Eh
Sum of electronic and thermal Free Energies -1051.924055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3254 1.2140 -1.1933 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8685 -140.0245 -140.9760 -2.5787 6.4610 0.4709

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