GENERAL INFO

Title: 000108440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Br 1 O 4
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: -1200.61670318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9054 -0.5052 1.5675 4.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1204 -174.4529 -157.5546 -1.4594 3.1730 -9.1767

JOB |

Energies

Energy Value Units
SCF Done: -1200.61667168 Eh
Zero-point correction 0.358395 Eh
Thermal correction to Energy 0.383738 Eh
Thermal correction to Enthalpy 0.384682 Eh
Thermal correction to Gibbs Free Energy 0.298244 Eh
Sum of electronic and zero-point Energies -1200.258277 Eh
Sum of electronic and thermal Energies -1200.232934 Eh
Sum of electronic and thermal Enthalpies -1200.231990 Eh
Sum of electronic and thermal Free Energies -1200.318428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8775 -0.8710 1.4718 4.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2049 -171.3592 -160.5949 -1.3516 1.5595 -11.2846

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