GENERAL INFO

Title: 000066664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 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: -480.208153578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1168 0.0000 0.2361 2.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4359 -81.3458 -92.9433 0.0001 0.9894 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -480.208163728 Eh
Zero-point correction 0.254924 Eh
Thermal correction to Energy 0.269883 Eh
Thermal correction to Enthalpy 0.270827 Eh
Thermal correction to Gibbs Free Energy 0.211255 Eh
Sum of electronic and zero-point Energies -479.953240 Eh
Sum of electronic and thermal Energies -479.938281 Eh
Sum of electronic and thermal Enthalpies -479.937337 Eh
Sum of electronic and thermal Free Energies -479.996909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1220 0.0000 0.1839 2.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6591 -81.3458 -92.8966 -0.0001 1.0027 -0.0001

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