GENERAL INFO

Title: 000258023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO
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: -570.209206315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9792 1.7655 0.0024 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1327 -96.5681 -96.4099 -12.5386 -0.0063 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -570.209198626 Eh
Zero-point correction 0.224779 Eh
Thermal correction to Energy 0.239220 Eh
Thermal correction to Enthalpy 0.240164 Eh
Thermal correction to Gibbs Free Energy 0.181605 Eh
Sum of electronic and zero-point Energies -569.984419 Eh
Sum of electronic and thermal Energies -569.969979 Eh
Sum of electronic and thermal Enthalpies -569.969035 Eh
Sum of electronic and thermal Free Energies -570.027594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7989 1.8538 -0.0001 2.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5445 -101.1717 -96.4086 -10.8416 0.0002 0.0003

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