GENERAL INFO

Title: 000299808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO7
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: -1161.63783863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 -4.4329 -0.9942 4.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4035 -122.8848 -134.6609 -10.5140 12.2260 6.1810

JOB |

Energies

Energy Value Units
SCF Done: -1161.63780358 Eh
Zero-point correction 0.303728 Eh
Thermal correction to Energy 0.326594 Eh
Thermal correction to Enthalpy 0.327539 Eh
Thermal correction to Gibbs Free Energy 0.248943 Eh
Sum of electronic and zero-point Energies -1161.334076 Eh
Sum of electronic and thermal Energies -1161.311209 Eh
Sum of electronic and thermal Enthalpies -1161.310265 Eh
Sum of electronic and thermal Free Energies -1161.388861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3616 4.3572 -1.6046 4.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2966 -127.4732 -129.9281 -14.6239 -9.6737 -6.2522

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