GENERAL INFO

Title: 000067187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 15 N 1 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: -1658.14934391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 2.6190 0.0032 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9525 -225.2920 -231.8918 -2.2997 -0.0439 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1658.14934535 Eh
Zero-point correction 0.387639 Eh
Thermal correction to Energy 0.413721 Eh
Thermal correction to Enthalpy 0.414666 Eh
Thermal correction to Gibbs Free Energy 0.331729 Eh
Sum of electronic and zero-point Energies -1657.761706 Eh
Sum of electronic and thermal Energies -1657.735624 Eh
Sum of electronic and thermal Enthalpies -1657.734680 Eh
Sum of electronic and thermal Free Energies -1657.817617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2519 2.6183 -0.0032 2.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9716 -225.4908 -231.8918 2.4314 -0.0438 -0.0135

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