GENERAL INFO

Title: 000124494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90812
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: -1020.50477597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1422 0.5918 -1.2816 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2759 -131.6053 -140.6218 7.9293 -11.0563 2.5241

JOB |

Energies

Energy Value Units
SCF Done: -1020.50472708 Eh
Zero-point correction 0.441571 Eh
Thermal correction to Energy 0.468103 Eh
Thermal correction to Enthalpy 0.469047 Eh
Thermal correction to Gibbs Free Energy 0.382271 Eh
Sum of electronic and zero-point Energies -1020.063156 Eh
Sum of electronic and thermal Energies -1020.036624 Eh
Sum of electronic and thermal Enthalpies -1020.035680 Eh
Sum of electronic and thermal Free Energies -1020.122456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1075 -0.7371 -1.2351 1.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9259 -132.1991 -140.5909 9.2050 9.7896 -3.8211

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