GENERAL INFO

Title: 000049029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -943.184517845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5725 -3.3724 -0.6466 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7285 -130.8577 -129.6236 -3.2445 3.0573 2.3961

JOB |

Energies

Energy Value Units
SCF Done: -943.184497551 Eh
Zero-point correction 0.409598 Eh
Thermal correction to Energy 0.434146 Eh
Thermal correction to Enthalpy 0.435090 Eh
Thermal correction to Gibbs Free Energy 0.351731 Eh
Sum of electronic and zero-point Energies -942.774900 Eh
Sum of electronic and thermal Energies -942.750351 Eh
Sum of electronic and thermal Enthalpies -942.749407 Eh
Sum of electronic and thermal Free Energies -942.832767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6087 -3.3782 0.5129 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6250 -131.0921 -129.7408 3.0172 3.7724 -2.1202

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