GENERAL INFO

Title: 000145058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108382
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: -921.882756387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0478 1.4198 -7.0177 7.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5575 -135.5991 -144.2159 15.0286 -10.9563 5.5770

JOB |

Energies

Energy Value Units
SCF Done: -921.882764433 Eh
Zero-point correction 0.386579 Eh
Thermal correction to Energy 0.408862 Eh
Thermal correction to Enthalpy 0.409806 Eh
Thermal correction to Gibbs Free Energy 0.331208 Eh
Sum of electronic and zero-point Energies -921.496186 Eh
Sum of electronic and thermal Energies -921.473903 Eh
Sum of electronic and thermal Enthalpies -921.472958 Eh
Sum of electronic and thermal Free Energies -921.551557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 -1.3772 7.0222 7.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4554 -134.5008 -147.0432 -10.0742 -15.6340 -2.5157

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