GENERAL INFO

Title: 000291131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18BrNO2
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: -914.080468881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7770 5.0098 3.6706 6.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1658 -141.2672 -142.9254 7.2267 5.4242 -14.7958

JOB |

Energies

Energy Value Units
SCF Done: -914.080398749 Eh
Zero-point correction 0.314938 Eh
Thermal correction to Energy 0.336383 Eh
Thermal correction to Enthalpy 0.337327 Eh
Thermal correction to Gibbs Free Energy 0.258154 Eh
Sum of electronic and zero-point Energies -913.765461 Eh
Sum of electronic and thermal Energies -913.744016 Eh
Sum of electronic and thermal Enthalpies -913.743072 Eh
Sum of electronic and thermal Free Energies -913.822245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8607 -1.4232 2.3146 6.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0550 -125.7718 -134.7072 -5.4576 10.2774 3.4445

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