GENERAL INFO

Title: 000099428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -997.334412247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8205 0.2971 0.0368 1.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1003 -132.6220 -133.7238 17.9630 -8.5536 -2.6242

JOB |

Energies

Energy Value Units
SCF Done: -997.334369463 Eh
Zero-point correction 0.403852 Eh
Thermal correction to Energy 0.428760 Eh
Thermal correction to Enthalpy 0.429704 Eh
Thermal correction to Gibbs Free Energy 0.345061 Eh
Sum of electronic and zero-point Energies -996.930517 Eh
Sum of electronic and thermal Energies -996.905609 Eh
Sum of electronic and thermal Enthalpies -996.904665 Eh
Sum of electronic and thermal Free Energies -996.989308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8205 -0.2814 -0.1113 1.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2191 -131.6177 -134.7573 -19.6793 4.4619 -2.2796

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