GENERAL INFO

Title: 000259727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO7
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: -1280.60950713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0203 -4.2057 -0.4108 5.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9174 -160.5609 -153.4418 2.9897 -2.7028 2.4185

JOB |

Energies

Energy Value Units
SCF Done: -1280.60946151 Eh
Zero-point correction 0.410544 Eh
Thermal correction to Energy 0.436818 Eh
Thermal correction to Enthalpy 0.437762 Eh
Thermal correction to Gibbs Free Energy 0.355690 Eh
Sum of electronic and zero-point Energies -1280.198918 Eh
Sum of electronic and thermal Energies -1280.172644 Eh
Sum of electronic and thermal Enthalpies -1280.171699 Eh
Sum of electronic and thermal Free Energies -1280.253771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0459 4.1834 0.4399 5.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3274 -160.6766 -153.4631 -2.7464 2.1968 2.2384

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