GENERAL INFO

Title: 000002467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 4
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: -1017.06794414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3307 -4.2476 -0.4859 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9031 -125.1060 -130.2346 -6.3269 -3.3715 0.0810

JOB |

Energies

Energy Value Units
SCF Done: -1017.06799216 Eh
Zero-point correction 0.391405 Eh
Thermal correction to Energy 0.415714 Eh
Thermal correction to Enthalpy 0.416658 Eh
Thermal correction to Gibbs Free Energy 0.334133 Eh
Sum of electronic and zero-point Energies -1016.676587 Eh
Sum of electronic and thermal Energies -1016.652279 Eh
Sum of electronic and thermal Enthalpies -1016.651334 Eh
Sum of electronic and thermal Free Energies -1016.733859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4659 -3.9894 1.4090 4.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3879 -125.8276 -130.0375 5.3240 -4.6894 -0.9471

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