GENERAL INFO

Title: 000036062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -867.778924217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0259 -1.3629 0.5086 1.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9058 -122.1359 -121.9221 0.5277 0.0154 -2.3352

JOB |

Energies

Energy Value Units
SCF Done: -867.778755980 Eh
Zero-point correction 0.390977 Eh
Thermal correction to Energy 0.411630 Eh
Thermal correction to Enthalpy 0.412574 Eh
Thermal correction to Gibbs Free Energy 0.340459 Eh
Sum of electronic and zero-point Energies -867.387779 Eh
Sum of electronic and thermal Energies -867.367126 Eh
Sum of electronic and thermal Enthalpies -867.366182 Eh
Sum of electronic and thermal Free Energies -867.438297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 -1.5178 0.4814 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1385 -122.1903 -122.0457 0.0043 -0.4047 -2.2715

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