GENERAL INFO

Title: 000029100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22643
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: -867.786656245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6531 0.9747 -0.6036 2.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0016 -117.3710 -120.2388 0.2871 1.3609 -1.8957

JOB |

Energies

Energy Value Units
SCF Done: -867.786670033 Eh
Zero-point correction 0.389968 Eh
Thermal correction to Energy 0.410719 Eh
Thermal correction to Enthalpy 0.411663 Eh
Thermal correction to Gibbs Free Energy 0.336877 Eh
Sum of electronic and zero-point Energies -867.396702 Eh
Sum of electronic and thermal Energies -867.375951 Eh
Sum of electronic and thermal Enthalpies -867.375007 Eh
Sum of electronic and thermal Free Energies -867.449794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5492 1.1563 0.5579 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3490 -117.0874 -120.4075 -0.1640 1.1746 1.8980

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