GENERAL INFO

Title: 000161246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101755
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: -1159.53845504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0875 0.0130 -3.0603 8.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7403 -126.2643 -126.9160 -19.7509 19.2472 -0.6203

JOB |

Energies

Energy Value Units
SCF Done: -1159.53846964 Eh
Zero-point correction 0.276572 Eh
Thermal correction to Energy 0.297453 Eh
Thermal correction to Enthalpy 0.298398 Eh
Thermal correction to Gibbs Free Energy 0.225404 Eh
Sum of electronic and zero-point Energies -1159.261898 Eh
Sum of electronic and thermal Energies -1159.241016 Eh
Sum of electronic and thermal Enthalpies -1159.240072 Eh
Sum of electronic and thermal Free Energies -1159.313066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9947 -2.2061 2.4471 8.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7130 -128.2619 -127.4336 26.2802 -5.1306 -0.0285

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