GENERAL INFO

Title: 000135018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -942.914651160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -5.1115 1.7573 5.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5776 -132.8910 -132.4021 4.8925 -2.3768 3.4569

JOB |

Energies

Energy Value Units
SCF Done: -942.914654139 Eh
Zero-point correction 0.398573 Eh
Thermal correction to Energy 0.419595 Eh
Thermal correction to Enthalpy 0.420539 Eh
Thermal correction to Gibbs Free Energy 0.349512 Eh
Sum of electronic and zero-point Energies -942.516081 Eh
Sum of electronic and thermal Energies -942.495060 Eh
Sum of electronic and thermal Enthalpies -942.494115 Eh
Sum of electronic and thermal Free Energies -942.565142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8357 3.6743 -3.8752 5.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9215 -131.9392 -135.9179 -3.2396 4.1742 3.6066

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