GENERAL INFO

Title: 000080733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 14 N 2 O 6
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: -1862.47017362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.6684 -0.0017 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.7732 -218.1463 -239.9801 0.0002 -0.0557 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1862.47017362 Eh
Zero-point correction 0.389764 Eh
Thermal correction to Energy 0.419099 Eh
Thermal correction to Enthalpy 0.420043 Eh
Thermal correction to Gibbs Free Energy 0.328483 Eh
Sum of electronic and zero-point Energies -1862.080410 Eh
Sum of electronic and thermal Energies -1862.051074 Eh
Sum of electronic and thermal Enthalpies -1862.050130 Eh
Sum of electronic and thermal Free Energies -1862.141690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.6684 0.0017 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.7730 -218.3024 -239.9801 -0.0002 -0.0557 -0.0027

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