GENERAL INFO

Title: 000078680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 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: -475.646507584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4704 -2.4713 0.0053 2.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6430 -79.7469 -82.7659 7.3721 -0.0057 0.0449

JOB |

Energies

Energy Value Units
SCF Done: -475.646517400 Eh
Zero-point correction 0.180835 Eh
Thermal correction to Energy 0.193149 Eh
Thermal correction to Enthalpy 0.194093 Eh
Thermal correction to Gibbs Free Energy 0.139903 Eh
Sum of electronic and zero-point Energies -475.465682 Eh
Sum of electronic and thermal Energies -475.453369 Eh
Sum of electronic and thermal Enthalpies -475.452425 Eh
Sum of electronic and thermal Free Energies -475.506614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3503 -2.4909 -0.0006 2.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6218 -79.7073 -82.7655 9.6823 0.0112 0.0496

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