GENERAL INFO

Title: 000099806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63243
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: -997.338232823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 -0.1152 0.1985 1.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4705 -129.0605 -135.4900 -16.6840 -13.2296 3.6501

JOB |

Energies

Energy Value Units
SCF Done: -997.338179051 Eh
Zero-point correction 0.403819 Eh
Thermal correction to Energy 0.427687 Eh
Thermal correction to Enthalpy 0.428631 Eh
Thermal correction to Gibbs Free Energy 0.348755 Eh
Sum of electronic and zero-point Energies -996.934360 Eh
Sum of electronic and thermal Energies -996.910492 Eh
Sum of electronic and thermal Enthalpies -996.909548 Eh
Sum of electronic and thermal Free Energies -996.989424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4294 0.0000 -0.2028 1.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6966 -127.3708 -136.7744 21.5030 2.7217 -0.8826

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