GENERAL INFO

Title: 000122854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1017.14582609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3889 5.2083 1.3164 5.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7436 -124.1151 -150.6335 0.5589 8.5559 9.2209

JOB |

Energies

Energy Value Units
SCF Done: -1017.14584238 Eh
Zero-point correction 0.390853 Eh
Thermal correction to Energy 0.415678 Eh
Thermal correction to Enthalpy 0.416622 Eh
Thermal correction to Gibbs Free Energy 0.332386 Eh
Sum of electronic and zero-point Energies -1016.754989 Eh
Sum of electronic and thermal Energies -1016.730164 Eh
Sum of electronic and thermal Enthalpies -1016.729220 Eh
Sum of electronic and thermal Free Energies -1016.813457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8689 5.1174 1.0526 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5557 -124.2011 -151.2837 0.8791 9.9339 6.5268

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