GENERAL INFO

Title: 000114085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Br 2 N 1 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: -1075.74266622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9251 -0.9665 -1.9260 10.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1900 -165.7178 -171.3916 14.7339 -15.1310 7.6815

JOB |

Energies

Energy Value Units
SCF Done: -1075.74260594 Eh
Zero-point correction 0.275962 Eh
Thermal correction to Energy 0.297931 Eh
Thermal correction to Enthalpy 0.298875 Eh
Thermal correction to Gibbs Free Energy 0.222201 Eh
Sum of electronic and zero-point Energies -1075.466644 Eh
Sum of electronic and thermal Energies -1075.444675 Eh
Sum of electronic and thermal Enthalpies -1075.443731 Eh
Sum of electronic and thermal Free Energies -1075.520405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3250 -3.8642 -1.1194 10.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5020 -159.6542 -172.7699 -9.1912 -23.5222 -0.1561

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