GENERAL INFO

Title: 000078831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -440.956002475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8130 -0.0007 -0.0211 2.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9659 -73.8951 -85.2227 -0.0021 -0.0019 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -440.956002981 Eh
Zero-point correction 0.224904 Eh
Thermal correction to Energy 0.239419 Eh
Thermal correction to Enthalpy 0.240364 Eh
Thermal correction to Gibbs Free Energy 0.181438 Eh
Sum of electronic and zero-point Energies -440.731099 Eh
Sum of electronic and thermal Energies -440.716583 Eh
Sum of electronic and thermal Enthalpies -440.715639 Eh
Sum of electronic and thermal Free Energies -440.774565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8130 0.0000 0.0184 2.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7383 -73.8951 -85.2227 -0.0006 0.0096 0.0001

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