GENERAL INFO

Title: 000127759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66456
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: -1105.47248918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7125 0.6317 -0.1568 2.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5065 -141.4838 -151.5946 3.8715 -1.4999 -10.4264

JOB |

Energies

Energy Value Units
SCF Done: -1105.47249022 Eh
Zero-point correction 0.312046 Eh
Thermal correction to Energy 0.333413 Eh
Thermal correction to Enthalpy 0.334357 Eh
Thermal correction to Gibbs Free Energy 0.260142 Eh
Sum of electronic and zero-point Energies -1105.160444 Eh
Sum of electronic and thermal Energies -1105.139078 Eh
Sum of electronic and thermal Enthalpies -1105.138133 Eh
Sum of electronic and thermal Free Energies -1105.212348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7202 0.6025 0.1321 2.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0673 -140.4759 -152.7429 -2.8071 -1.7209 9.7646

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