GENERAL INFO

Title: 000142105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -743.432681025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 3.7224 -0.2646 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9824 -100.2516 -121.3140 0.6876 -0.0199 -1.1305

JOB |

Energies

Energy Value Units
SCF Done: -743.432688133 Eh
Zero-point correction 0.258444 Eh
Thermal correction to Energy 0.276040 Eh
Thermal correction to Enthalpy 0.276984 Eh
Thermal correction to Gibbs Free Energy 0.210359 Eh
Sum of electronic and zero-point Energies -743.174245 Eh
Sum of electronic and thermal Energies -743.156648 Eh
Sum of electronic and thermal Enthalpies -743.155704 Eh
Sum of electronic and thermal Free Energies -743.222329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5499 3.6919 0.0009 3.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4297 -96.3293 -121.3692 -2.8160 0.0007 0.0230

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