GENERAL INFO

Title: 000297041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrN2O
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: -777.726717550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8453 0.6228 -1.6387 1.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4983 -113.4436 -127.3235 7.1455 1.6190 -0.1724

JOB |

Energies

Energy Value Units
SCF Done: -777.726751500 Eh
Zero-point correction 0.268549 Eh
Thermal correction to Energy 0.285077 Eh
Thermal correction to Enthalpy 0.286022 Eh
Thermal correction to Gibbs Free Energy 0.222422 Eh
Sum of electronic and zero-point Energies -777.458202 Eh
Sum of electronic and thermal Energies -777.441674 Eh
Sum of electronic and thermal Enthalpies -777.440730 Eh
Sum of electronic and thermal Free Energies -777.504330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3001 -0.2589 -1.4255 1.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0221 -107.7851 -127.3293 -3.1905 -2.5059 3.8751

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