GENERAL INFO

Title: 000037057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 O 3
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: -1105.53840756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2310 2.8255 -0.2457 2.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9407 -139.0087 -147.7157 -17.2795 -1.0953 1.7319

JOB |

Energies

Energy Value Units
SCF Done: -1105.53841491 Eh
Zero-point correction 0.315028 Eh
Thermal correction to Energy 0.335591 Eh
Thermal correction to Enthalpy 0.336535 Eh
Thermal correction to Gibbs Free Energy 0.263540 Eh
Sum of electronic and zero-point Energies -1105.223387 Eh
Sum of electronic and thermal Energies -1105.202824 Eh
Sum of electronic and thermal Enthalpies -1105.201880 Eh
Sum of electronic and thermal Free Energies -1105.274874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1955 -2.8148 0.3682 2.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5231 -139.5432 -147.8653 17.0934 0.4114 1.4574

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