GENERAL INFO

Title: 000080228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -404.053862591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9306 -2.9951 1.4371 3.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6059 -81.4491 -79.8989 7.7258 -2.2501 4.0039

JOB |

Energies

Energy Value Units
SCF Done: -404.053837651 Eh
Zero-point correction 0.240673 Eh
Thermal correction to Energy 0.254468 Eh
Thermal correction to Enthalpy 0.255412 Eh
Thermal correction to Gibbs Free Energy 0.197204 Eh
Sum of electronic and zero-point Energies -403.813164 Eh
Sum of electronic and thermal Energies -403.799370 Eh
Sum of electronic and thermal Enthalpies -403.798425 Eh
Sum of electronic and thermal Free Energies -403.856633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0175 2.7399 0.5703 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2134 -75.2756 -77.9111 5.8059 0.6687 -1.3265

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