GENERAL INFO

Title: 000043232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.92981805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2749 3.3322 1.8451 11.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9916 -129.0426 -119.2728 -15.4398 -1.3844 -0.5502

JOB |

Energies

Energy Value Units
SCF Done: -1058.92980812 Eh
Zero-point correction 0.469222 Eh
Thermal correction to Energy 0.492918 Eh
Thermal correction to Enthalpy 0.493863 Eh
Thermal correction to Gibbs Free Energy 0.415296 Eh
Sum of electronic and zero-point Energies -1058.460586 Eh
Sum of electronic and thermal Energies -1058.436890 Eh
Sum of electronic and thermal Enthalpies -1058.435946 Eh
Sum of electronic and thermal Free Energies -1058.514512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4850 1.7059 1.7355 11.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8319 -128.8024 -121.4663 -9.5930 -0.0199 -5.4451

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