GENERAL INFO

Title: 000292650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO6
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: -1009.25781686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0556 -2.3164 -0.2310 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2550 -113.3927 -112.1830 -8.5862 0.0100 4.4036

JOB |

Energies

Energy Value Units
SCF Done: -1009.25773907 Eh
Zero-point correction 0.266742 Eh
Thermal correction to Energy 0.287530 Eh
Thermal correction to Enthalpy 0.288474 Eh
Thermal correction to Gibbs Free Energy 0.212386 Eh
Sum of electronic and zero-point Energies -1008.990997 Eh
Sum of electronic and thermal Energies -1008.970209 Eh
Sum of electronic and thermal Enthalpies -1008.969265 Eh
Sum of electronic and thermal Free Energies -1009.045353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1236 -0.8546 2.0977 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5190 -109.5695 -115.1158 0.9194 9.4597 -1.0634

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