GENERAL INFO

Title: 000072746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 15 N 3 O 4
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: -1615.36069545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0080 4.5291 -0.4744 4.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8279 -190.5285 -214.1046 -7.5046 -0.2828 -3.2096

JOB |

Energies

Energy Value Units
SCF Done: -1615.36088124 Eh
Zero-point correction 0.372864 Eh
Thermal correction to Energy 0.399451 Eh
Thermal correction to Enthalpy 0.400395 Eh
Thermal correction to Gibbs Free Energy 0.314664 Eh
Sum of electronic and zero-point Energies -1614.988018 Eh
Sum of electronic and thermal Energies -1614.961431 Eh
Sum of electronic and thermal Enthalpies -1614.960486 Eh
Sum of electronic and thermal Free Energies -1615.046217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8618 4.6156 -0.0402 4.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1782 -189.4172 -214.6064 6.9778 -0.8871 0.5890

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