GENERAL INFO

Title: 000128272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 8
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: -1159.56554702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2599 2.7264 1.2847 3.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8520 -113.4161 -127.4044 7.9552 0.8290 4.2400

JOB |

Energies

Energy Value Units
SCF Done: -1159.56555633 Eh
Zero-point correction 0.273521 Eh
Thermal correction to Energy 0.296498 Eh
Thermal correction to Enthalpy 0.297442 Eh
Thermal correction to Gibbs Free Energy 0.216572 Eh
Sum of electronic and zero-point Energies -1159.292035 Eh
Sum of electronic and thermal Energies -1159.269058 Eh
Sum of electronic and thermal Enthalpies -1159.268114 Eh
Sum of electronic and thermal Free Energies -1159.348984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2443 2.9808 -0.5183 3.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4902 -112.2531 -128.5243 -7.9778 0.1192 -0.2617

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