GENERAL INFO

Title: 000273073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12BrNO3
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: -1061.83857432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4095 1.6007 0.2029 1.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4053 -152.0704 -154.1284 -18.3481 1.3856 3.7382

JOB |

Energies

Energy Value Units
SCF Done: -1061.83857591 Eh
Zero-point correction 0.265560 Eh
Thermal correction to Energy 0.284878 Eh
Thermal correction to Enthalpy 0.285822 Eh
Thermal correction to Gibbs Free Energy 0.216163 Eh
Sum of electronic and zero-point Energies -1061.573016 Eh
Sum of electronic and thermal Energies -1061.553698 Eh
Sum of electronic and thermal Enthalpies -1061.552754 Eh
Sum of electronic and thermal Free Energies -1061.622413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3501 -1.6236 0.1131 1.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0819 -150.3749 -154.4480 -19.9819 -2.3704 -3.3103

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