GENERAL INFO

Title: 000131740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 O 3
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: -665.183303361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3217 -2.8205 -0.6879 3.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6055 -100.8268 -93.8163 9.1256 -9.2536 -1.3039

JOB |

Energies

Energy Value Units
SCF Done: -665.183283483 Eh
Zero-point correction 0.217012 Eh
Thermal correction to Energy 0.233048 Eh
Thermal correction to Enthalpy 0.233993 Eh
Thermal correction to Gibbs Free Energy 0.170455 Eh
Sum of electronic and zero-point Energies -664.966271 Eh
Sum of electronic and thermal Energies -664.950235 Eh
Sum of electronic and thermal Enthalpies -664.949291 Eh
Sum of electronic and thermal Free Energies -665.012828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1609 -2.9498 0.3513 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4717 -99.6774 -95.7548 3.2540 -9.5171 1.8647

Report data Creative Commons License
This HTML file Creative Commons License