GENERAL INFO

Title: 000257385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrNO3
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: -834.651707159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2304 -1.4093 -1.6447 4.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8981 -131.0746 -121.3758 -11.8310 -3.6385 1.7714

JOB |

Energies

Energy Value Units
SCF Done: -834.651744288 Eh
Zero-point correction 0.249693 Eh
Thermal correction to Energy 0.268448 Eh
Thermal correction to Enthalpy 0.269392 Eh
Thermal correction to Gibbs Free Energy 0.200870 Eh
Sum of electronic and zero-point Energies -834.402052 Eh
Sum of electronic and thermal Energies -834.383296 Eh
Sum of electronic and thermal Enthalpies -834.382352 Eh
Sum of electronic and thermal Free Energies -834.450874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3534 -0.4253 1.8606 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2624 -130.2686 -121.5073 7.0210 -9.1289 5.5270

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