GENERAL INFO

Title: 000107842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84731
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: -867.628102992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4708 1.9740 1.0688 3.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9383 -121.1198 -123.6133 -5.9936 -0.5090 4.0003

JOB |

Energies

Energy Value Units
SCF Done: -867.628091636 Eh
Zero-point correction 0.389120 Eh
Thermal correction to Energy 0.410929 Eh
Thermal correction to Enthalpy 0.411873 Eh
Thermal correction to Gibbs Free Energy 0.338192 Eh
Sum of electronic and zero-point Energies -867.238972 Eh
Sum of electronic and thermal Energies -867.217163 Eh
Sum of electronic and thermal Enthalpies -867.216218 Eh
Sum of electronic and thermal Free Energies -867.289900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4869 -1.9618 -1.0542 3.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9497 -121.4499 -123.7819 5.8089 0.3066 3.9339

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