GENERAL INFO

Title: 000247141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO7
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: -1284.27894417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9775 -1.8169 -2.1844 3.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6866 -153.7905 -161.1241 10.5573 7.5905 5.3827

JOB |

Energies

Energy Value Units
SCF Done: -1284.27890181 Eh
Zero-point correction 0.473430 Eh
Thermal correction to Energy 0.504582 Eh
Thermal correction to Enthalpy 0.505527 Eh
Thermal correction to Gibbs Free Energy 0.406173 Eh
Sum of electronic and zero-point Energies -1283.805472 Eh
Sum of electronic and thermal Energies -1283.774319 Eh
Sum of electronic and thermal Enthalpies -1283.773375 Eh
Sum of electronic and thermal Free Energies -1283.872729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 1.7732 -2.2194 3.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2181 -154.8946 -160.6330 9.8429 -8.5747 -5.2911

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