GENERAL INFO

Title: 000288801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO2
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: -781.485575143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 3.2456 -1.7512 3.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0986 -123.2842 -113.5272 -4.5745 -0.6229 0.1192

JOB |

Energies

Energy Value Units
SCF Done: -781.485652193 Eh
Zero-point correction 0.264592 Eh
Thermal correction to Energy 0.282489 Eh
Thermal correction to Enthalpy 0.283433 Eh
Thermal correction to Gibbs Free Energy 0.215777 Eh
Sum of electronic and zero-point Energies -781.221060 Eh
Sum of electronic and thermal Energies -781.203164 Eh
Sum of electronic and thermal Enthalpies -781.202219 Eh
Sum of electronic and thermal Free Energies -781.269875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3496 -2.1549 -2.9799 3.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9153 -117.3223 -116.0724 -7.0796 -0.6700 -2.8332

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