GENERAL INFO

Title: 000050397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Br 1 N 1 O 1
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: -494.100206014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7311 0.4887 2.2728 2.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1607 -90.3043 -79.2454 2.7999 6.8839 0.0693

JOB |

Energies

Energy Value Units
SCF Done: -494.100161278 Eh
Zero-point correction 0.219115 Eh
Thermal correction to Energy 0.230611 Eh
Thermal correction to Enthalpy 0.231555 Eh
Thermal correction to Gibbs Free Energy 0.180403 Eh
Sum of electronic and zero-point Energies -493.881047 Eh
Sum of electronic and thermal Energies -493.869551 Eh
Sum of electronic and thermal Enthalpies -493.868607 Eh
Sum of electronic and thermal Free Energies -493.919758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4220 -0.4549 2.3565 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3013 -85.9703 -80.3913 -7.5825 -3.2962 6.1989

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