GENERAL INFO

Title: 000091276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59274
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: -997.272101214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2936 -2.2383 -1.0478 4.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4599 -120.2493 -132.1354 -10.6033 3.7928 -0.5737

JOB |

Energies

Energy Value Units
SCF Done: -997.272044764 Eh
Zero-point correction 0.408628 Eh
Thermal correction to Energy 0.431055 Eh
Thermal correction to Enthalpy 0.431999 Eh
Thermal correction to Gibbs Free Energy 0.353024 Eh
Sum of electronic and zero-point Energies -996.863416 Eh
Sum of electronic and thermal Energies -996.840990 Eh
Sum of electronic and thermal Enthalpies -996.840046 Eh
Sum of electronic and thermal Free Energies -996.919021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8241 -1.4247 0.5485 4.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0341 -124.9637 -130.8403 6.9790 6.9731 0.8712

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