GENERAL INFO

Title: 000125599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65922
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: -997.283968053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8303 -0.4328 0.7671 1.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5255 -136.8683 -136.5081 -0.5773 -6.9119 -2.6467

JOB |

Energies

Energy Value Units
SCF Done: -997.284016558 Eh
Zero-point correction 0.402606 Eh
Thermal correction to Energy 0.427594 Eh
Thermal correction to Enthalpy 0.428538 Eh
Thermal correction to Gibbs Free Energy 0.345461 Eh
Sum of electronic and zero-point Energies -996.881411 Eh
Sum of electronic and thermal Energies -996.856423 Eh
Sum of electronic and thermal Enthalpies -996.855479 Eh
Sum of electronic and thermal Free Energies -996.938556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8494 0.4296 -0.7477 1.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9928 -137.1863 -136.9162 0.5108 6.3428 -2.8847

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