GENERAL INFO

Title: 000095994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 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: -1404.94821622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1637 10.5594 0.0187 10.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9124 -189.4711 -161.8825 -0.1084 13.3801 -0.2627

JOB |

Energies

Energy Value Units
SCF Done: -1404.94815572 Eh
Zero-point correction 0.318603 Eh
Thermal correction to Energy 0.342645 Eh
Thermal correction to Enthalpy 0.343589 Eh
Thermal correction to Gibbs Free Energy 0.259703 Eh
Sum of electronic and zero-point Energies -1404.629553 Eh
Sum of electronic and thermal Energies -1404.605511 Eh
Sum of electronic and thermal Enthalpies -1404.604567 Eh
Sum of electronic and thermal Free Energies -1404.688453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5599 -0.0560 0.0028 10.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5826 -184.1649 -157.6300 0.0457 -0.0722 -9.1830

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