GENERAL INFO

Title: 000049852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33195
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: -1862.42933520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 1.4813 -0.0003 1.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1021 -256.4998 -250.2113 -0.0070 0.0282 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1862.42933521 Eh
Zero-point correction 0.387509 Eh
Thermal correction to Energy 0.415848 Eh
Thermal correction to Enthalpy 0.416792 Eh
Thermal correction to Gibbs Free Energy 0.328774 Eh
Sum of electronic and zero-point Energies -1862.041826 Eh
Sum of electronic and thermal Energies -1862.013487 Eh
Sum of electronic and thermal Enthalpies -1862.012543 Eh
Sum of electronic and thermal Free Energies -1862.100561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -1.4813 -0.0003 1.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1021 -256.2799 -250.2113 -0.0078 -0.0282 -0.0134

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