GENERAL INFO

Title: 000004258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 9
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: -1481.40648433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4960 -6.1484 -7.0818 10.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3979 -160.0138 -163.9586 7.6209 3.0006 2.8728

JOB |

Energies

Energy Value Units
SCF Done: -1481.40651444 Eh
Zero-point correction 0.343438 Eh
Thermal correction to Energy 0.371985 Eh
Thermal correction to Enthalpy 0.372929 Eh
Thermal correction to Gibbs Free Energy 0.279946 Eh
Sum of electronic and zero-point Energies -1481.063077 Eh
Sum of electronic and thermal Energies -1481.034530 Eh
Sum of electronic and thermal Enthalpies -1481.033586 Eh
Sum of electronic and thermal Free Energies -1481.126569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4624 -2.5399 9.0407 10.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2606 -165.3112 -160.5568 -1.1343 -8.5672 0.1187

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