GENERAL INFO

Title: 000158974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 7
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: -1138.52177313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4945 1.1511 0.8000 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0327 -116.5755 -125.8398 6.5258 -10.0927 1.1939

JOB |

Energies

Energy Value Units
SCF Done: -1138.52180661 Eh
Zero-point correction 0.267793 Eh
Thermal correction to Energy 0.288230 Eh
Thermal correction to Enthalpy 0.289175 Eh
Thermal correction to Gibbs Free Energy 0.216487 Eh
Sum of electronic and zero-point Energies -1138.254014 Eh
Sum of electronic and thermal Energies -1138.233576 Eh
Sum of electronic and thermal Enthalpies -1138.232632 Eh
Sum of electronic and thermal Free Energies -1138.305319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5274 0.1768 1.3303 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3572 -116.8705 -122.6613 4.1954 -5.3017 2.9871

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