GENERAL INFO

Title: 000102159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -665.910761362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 2.6189 -0.3135 2.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2216 -102.2310 -114.7975 -10.9639 0.7127 -1.5197

JOB |

Energies

Energy Value Units
SCF Done: -665.910812346 Eh
Zero-point correction 0.210511 Eh
Thermal correction to Energy 0.225328 Eh
Thermal correction to Enthalpy 0.226272 Eh
Thermal correction to Gibbs Free Energy 0.164458 Eh
Sum of electronic and zero-point Energies -665.700301 Eh
Sum of electronic and thermal Energies -665.685484 Eh
Sum of electronic and thermal Enthalpies -665.684540 Eh
Sum of electronic and thermal Free Energies -665.746354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6472 -2.6805 -0.0111 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8063 -101.4216 -115.0011 14.4101 0.4171 -0.1294

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