GENERAL INFO

Title: 000086562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 6
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: -1086.54535185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 1.2931 -0.0431 1.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0399 -125.6844 -129.1345 -6.1779 0.1639 -0.1957

JOB |

Energies

Energy Value Units
SCF Done: -1086.54535310 Eh
Zero-point correction 0.300044 Eh
Thermal correction to Energy 0.321412 Eh
Thermal correction to Enthalpy 0.322356 Eh
Thermal correction to Gibbs Free Energy 0.243429 Eh
Sum of electronic and zero-point Energies -1086.245309 Eh
Sum of electronic and thermal Energies -1086.223941 Eh
Sum of electronic and thermal Enthalpies -1086.222997 Eh
Sum of electronic and thermal Free Energies -1086.301924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5849 1.2913 -0.0185 1.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9188 -125.5422 -129.1454 6.0977 0.0603 0.0690

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