GENERAL INFO

Title: 000277802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrNO3
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: -719.308784496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9766 1.8953 -0.5877 2.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8492 -91.7677 -107.6237 9.0073 1.6533 -0.7325

JOB |

Energies

Energy Value Units
SCF Done: -719.308793241 Eh
Zero-point correction 0.212235 Eh
Thermal correction to Energy 0.228303 Eh
Thermal correction to Enthalpy 0.229248 Eh
Thermal correction to Gibbs Free Energy 0.163552 Eh
Sum of electronic and zero-point Energies -719.096559 Eh
Sum of electronic and thermal Energies -719.080490 Eh
Sum of electronic and thermal Enthalpies -719.079546 Eh
Sum of electronic and thermal Free Energies -719.145241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5712 1.0780 -1.1229 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8634 -86.7759 -107.1013 -2.8901 1.7843 -0.0420

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