GENERAL INFO

Title: 000019532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 3
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: -1020.49096152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 0.6491 -1.2407 1.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9154 -140.9325 -142.6933 5.5671 1.3546 5.7798

JOB |

Energies

Energy Value Units
SCF Done: -1020.49096337 Eh
Zero-point correction 0.444433 Eh
Thermal correction to Energy 0.469087 Eh
Thermal correction to Enthalpy 0.470031 Eh
Thermal correction to Gibbs Free Energy 0.387901 Eh
Sum of electronic and zero-point Energies -1020.046531 Eh
Sum of electronic and thermal Energies -1020.021877 Eh
Sum of electronic and thermal Enthalpies -1020.020933 Eh
Sum of electronic and thermal Free Energies -1020.103062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 -0.7499 1.1827 1.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5836 -142.0907 -141.9390 -4.3127 -1.5333 5.7139

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