GENERAL INFO

Title: 000040217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 4
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: -1095.61313445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 0.7131 1.7844 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1811 -133.7270 -148.2702 -6.1287 -12.1314 -6.3846

JOB |

Energies

Energy Value Units
SCF Done: -1095.61300848 Eh
Zero-point correction 0.448666 Eh
Thermal correction to Energy 0.474144 Eh
Thermal correction to Enthalpy 0.475088 Eh
Thermal correction to Gibbs Free Energy 0.392105 Eh
Sum of electronic and zero-point Energies -1095.164343 Eh
Sum of electronic and thermal Energies -1095.138865 Eh
Sum of electronic and thermal Enthalpies -1095.137921 Eh
Sum of electronic and thermal Free Energies -1095.220904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1873 0.8023 1.7379 1.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7093 -133.3581 -147.2731 -4.8990 -12.3801 -5.9420

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