GENERAL INFO

Title: 000059299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -998.200401297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 2.2186 -0.0051 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3415 -127.7322 -128.2686 -0.2650 -4.8282 0.0462

JOB |

Energies

Energy Value Units
SCF Done: -998.200335209 Eh
Zero-point correction 0.412377 Eh
Thermal correction to Energy 0.436843 Eh
Thermal correction to Enthalpy 0.437788 Eh
Thermal correction to Gibbs Free Energy 0.353951 Eh
Sum of electronic and zero-point Energies -997.787958 Eh
Sum of electronic and thermal Energies -997.763492 Eh
Sum of electronic and thermal Enthalpies -997.762548 Eh
Sum of electronic and thermal Free Energies -997.846384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -2.2186 0.0011 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3396 -128.3118 -127.2628 0.0301 7.1719 0.0043

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