GENERAL INFO

Title: 000103708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 1 N 1 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: -723.844267716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -3.3329 2.8066 4.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9557 -114.8076 -110.2556 6.9651 8.0670 -3.6719

JOB |

Energies

Energy Value Units
SCF Done: -723.844213356 Eh
Zero-point correction 0.285306 Eh
Thermal correction to Energy 0.304068 Eh
Thermal correction to Enthalpy 0.305012 Eh
Thermal correction to Gibbs Free Energy 0.235658 Eh
Sum of electronic and zero-point Energies -723.558907 Eh
Sum of electronic and thermal Energies -723.540146 Eh
Sum of electronic and thermal Enthalpies -723.539201 Eh
Sum of electronic and thermal Free Energies -723.608556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0089 -0.9685 4.3174 4.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3951 -113.8222 -110.7269 11.5083 -0.9636 -2.3185

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