GENERAL INFO

Title: 000184344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Br 1 O 2
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: -817.178376485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 2.3550 0.6141 2.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5285 -127.5241 -124.6104 12.6828 -0.1650 5.8864

JOB |

Energies

Energy Value Units
SCF Done: -817.178389753 Eh
Zero-point correction 0.227414 Eh
Thermal correction to Energy 0.243775 Eh
Thermal correction to Enthalpy 0.244719 Eh
Thermal correction to Gibbs Free Energy 0.180664 Eh
Sum of electronic and zero-point Energies -816.950976 Eh
Sum of electronic and thermal Energies -816.934615 Eh
Sum of electronic and thermal Enthalpies -816.933671 Eh
Sum of electronic and thermal Free Energies -816.997725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6107 -2.2602 -0.4184 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9072 -126.1723 -125.5297 -11.7836 0.5261 6.4608

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