GENERAL INFO

Title: 000057733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35791
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: -997.276652368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4180 -0.0679 -1.7852 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3385 -114.0653 -128.4296 -5.6887 11.0127 3.4299

JOB |

Energies

Energy Value Units
SCF Done: -997.276702440 Eh
Zero-point correction 0.407593 Eh
Thermal correction to Energy 0.430664 Eh
Thermal correction to Enthalpy 0.431608 Eh
Thermal correction to Gibbs Free Energy 0.352781 Eh
Sum of electronic and zero-point Energies -996.869110 Eh
Sum of electronic and thermal Energies -996.846038 Eh
Sum of electronic and thermal Enthalpies -996.845094 Eh
Sum of electronic and thermal Free Energies -996.923921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8977 -1.9066 1.3421 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3831 -113.5599 -130.2937 -1.2127 11.7332 -0.9437

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