GENERAL INFO

Title: 000059314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -1002.05622769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1760 1.6914 -3.6106 4.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8709 -138.0285 -141.5738 -1.3955 7.6645 2.2490

JOB |

Energies

Energy Value Units
SCF Done: -1002.05621889 Eh
Zero-point correction 0.491750 Eh
Thermal correction to Energy 0.518725 Eh
Thermal correction to Enthalpy 0.519669 Eh
Thermal correction to Gibbs Free Energy 0.433226 Eh
Sum of electronic and zero-point Energies -1001.564469 Eh
Sum of electronic and thermal Energies -1001.537494 Eh
Sum of electronic and thermal Enthalpies -1001.536550 Eh
Sum of electronic and thermal Free Energies -1001.622992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1812 -0.7768 3.9078 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9801 -129.5901 -141.0669 -11.0065 1.8485 1.1535

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