GENERAL INFO

Title: 000157957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 18 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: -1901.01086876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.0070 7.2245 7.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2376 -262.4069 -240.4621 -6.2776 0.0347 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -1901.01090668 Eh
Zero-point correction 0.417213 Eh
Thermal correction to Energy 0.450656 Eh
Thermal correction to Enthalpy 0.451600 Eh
Thermal correction to Gibbs Free Energy 0.346886 Eh
Sum of electronic and zero-point Energies -1900.593694 Eh
Sum of electronic and thermal Energies -1900.560251 Eh
Sum of electronic and thermal Enthalpies -1900.559307 Eh
Sum of electronic and thermal Free Energies -1900.664021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0050 7.2242 7.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4560 -262.1907 -241.9304 7.9165 0.0120 -0.0236

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