GENERAL INFO

Title: 000157122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1009.12003368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4397 -2.4622 2.5972 8.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6677 -112.6294 -115.0885 3.6849 -8.7115 0.2999

JOB |

Energies

Energy Value Units
SCF Done: -1009.12003637 Eh
Zero-point correction 0.264406 Eh
Thermal correction to Energy 0.285260 Eh
Thermal correction to Enthalpy 0.286204 Eh
Thermal correction to Gibbs Free Energy 0.211928 Eh
Sum of electronic and zero-point Energies -1008.855630 Eh
Sum of electronic and thermal Energies -1008.834777 Eh
Sum of electronic and thermal Enthalpies -1008.833833 Eh
Sum of electronic and thermal Free Energies -1008.908108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8002 5.8112 0.8671 8.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7690 -120.6316 -112.7453 -8.4288 2.5572 0.3346

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