GENERAL INFO

Title: 000291767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO6
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: -1167.48841061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -0.7934 0.5160 0.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9034 -128.3525 -140.9808 -17.7481 13.2589 7.1405

JOB |

Energies

Energy Value Units
SCF Done: -1167.48835803 Eh
Zero-point correction 0.399026 Eh
Thermal correction to Energy 0.426082 Eh
Thermal correction to Enthalpy 0.427026 Eh
Thermal correction to Gibbs Free Energy 0.338612 Eh
Sum of electronic and zero-point Energies -1167.089332 Eh
Sum of electronic and thermal Energies -1167.062276 Eh
Sum of electronic and thermal Enthalpies -1167.061332 Eh
Sum of electronic and thermal Free Energies -1167.149746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1527 0.7153 0.6140 0.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6109 -127.8163 -142.7835 -15.8484 -15.1226 -5.8748

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