GENERAL INFO

Title: 000146402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 20 N 2 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: -1525.55436127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2981 -4.4223 -1.5338 5.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2936 -184.0299 -197.5638 -0.3277 28.3699 10.1232

JOB |

Energies

Energy Value Units
SCF Done: -1525.55434435 Eh
Zero-point correction 0.413598 Eh
Thermal correction to Energy 0.442554 Eh
Thermal correction to Enthalpy 0.443498 Eh
Thermal correction to Gibbs Free Energy 0.350469 Eh
Sum of electronic and zero-point Energies -1525.140746 Eh
Sum of electronic and thermal Energies -1525.111791 Eh
Sum of electronic and thermal Enthalpies -1525.110846 Eh
Sum of electronic and thermal Free Energies -1525.203875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7364 4.3976 0.6080 5.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9570 -181.8734 -201.8522 -8.6634 -28.8567 4.2739

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