GENERAL INFO

Title: 000073520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 Br 2 O 5
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: -1248.08740076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8453 2.7417 -5.7522 6.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0492 -182.4026 -197.0403 -9.7422 0.0935 -15.5345

JOB |

Energies

Energy Value Units
SCF Done: -1248.08737521 Eh
Zero-point correction 0.300683 Eh
Thermal correction to Energy 0.326664 Eh
Thermal correction to Enthalpy 0.327608 Eh
Thermal correction to Gibbs Free Energy 0.243060 Eh
Sum of electronic and zero-point Energies -1247.786692 Eh
Sum of electronic and thermal Energies -1247.760711 Eh
Sum of electronic and thermal Enthalpies -1247.759767 Eh
Sum of electronic and thermal Free Energies -1247.844315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9907 1.7423 -5.6603 6.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8732 -155.6129 -196.5955 11.8856 -21.0660 0.2756

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