GENERAL INFO

Title: 000010898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -167.607671609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0936 -1.6934 -0.4368 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6508 -30.0363 -34.2830 -1.6630 -1.3562 -0.8139

JOB |

Energies

Energy Value Units
SCF Done: -167.607635050 Eh
Zero-point correction 0.069266 Eh
Thermal correction to Energy 0.074357 Eh
Thermal correction to Enthalpy 0.075301 Eh
Thermal correction to Gibbs Free Energy 0.039880 Eh
Sum of electronic and zero-point Energies -167.538369 Eh
Sum of electronic and thermal Energies -167.533278 Eh
Sum of electronic and thermal Enthalpies -167.532334 Eh
Sum of electronic and thermal Free Energies -167.567755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1481 1.6675 0.5140 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7071 -30.4015 -34.3104 4.7831 1.5572 -0.7508

Report data Creative Commons License
This HTML file Creative Commons License