GENERAL INFO

Title: 000153369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -890.202789327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9611 0.6598 -1.8684 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7466 -128.7078 -126.0436 21.1066 -10.2334 0.3608

JOB |

Energies

Energy Value Units
SCF Done: -890.202768706 Eh
Zero-point correction 0.201389 Eh
Thermal correction to Energy 0.217644 Eh
Thermal correction to Enthalpy 0.218588 Eh
Thermal correction to Gibbs Free Energy 0.155544 Eh
Sum of electronic and zero-point Energies -890.001380 Eh
Sum of electronic and thermal Energies -889.985124 Eh
Sum of electronic and thermal Enthalpies -889.984180 Eh
Sum of electronic and thermal Free Energies -890.047225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7053 0.9037 2.0120 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2218 -124.3915 -123.6509 -21.7475 -8.6497 2.8994

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