GENERAL INFO

Title: 000177839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 5
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: -1170.79069344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2860 0.0890 4.7417 4.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6029 -154.0492 -146.3530 -8.2578 -0.8587 8.1282

JOB |

Energies

Energy Value Units
SCF Done: -1170.79078624 Eh
Zero-point correction 0.452322 Eh
Thermal correction to Energy 0.480521 Eh
Thermal correction to Enthalpy 0.481465 Eh
Thermal correction to Gibbs Free Energy 0.389008 Eh
Sum of electronic and zero-point Energies -1170.338465 Eh
Sum of electronic and thermal Energies -1170.310266 Eh
Sum of electronic and thermal Enthalpies -1170.309321 Eh
Sum of electronic and thermal Free Energies -1170.401779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2169 -0.3448 -4.7338 4.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7539 -150.8862 -146.9202 10.0377 -0.6777 8.5492

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