GENERAL INFO

Title: 000018489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 N 2 O 2
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: -739.847751857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5871 -1.5545 3.1815 3.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9431 -103.9437 -113.9566 -2.3990 -9.2375 3.9871

JOB |

Energies

Energy Value Units
SCF Done: -739.847720864 Eh
Zero-point correction 0.272710 Eh
Thermal correction to Energy 0.291448 Eh
Thermal correction to Enthalpy 0.292392 Eh
Thermal correction to Gibbs Free Energy 0.222920 Eh
Sum of electronic and zero-point Energies -739.575011 Eh
Sum of electronic and thermal Energies -739.556273 Eh
Sum of electronic and thermal Enthalpies -739.555329 Eh
Sum of electronic and thermal Free Energies -739.624801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8017 -1.5355 -3.0751 3.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3019 -103.5232 -114.1542 -1.5082 -12.2227 -4.4771

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