GENERAL INFO

Title: 000059537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Br 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -421.642979482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7481 -1.9718 -0.0066 3.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4378 -64.3614 -68.9608 4.5564 -1.5103 0.4550

JOB |

Energies

Energy Value Units
SCF Done: -421.642983071 Eh
Zero-point correction 0.267490 Eh
Thermal correction to Energy 0.281592 Eh
Thermal correction to Enthalpy 0.282536 Eh
Thermal correction to Gibbs Free Energy 0.226354 Eh
Sum of electronic and zero-point Energies -421.375493 Eh
Sum of electronic and thermal Energies -421.361391 Eh
Sum of electronic and thermal Enthalpies -421.360447 Eh
Sum of electronic and thermal Free Energies -421.416629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7007 1.3568 0.0257 6.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6172 -59.7791 -69.0126 2.3221 1.5708 0.3607

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