GENERAL INFO

Title: 000191046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -1012.19489943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1781 4.5079 0.5973 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4160 -142.6835 -150.5066 11.7885 -7.8082 5.7441

JOB |

Energies

Energy Value Units
SCF Done: -1012.19489405 Eh
Zero-point correction 0.342818 Eh
Thermal correction to Energy 0.365989 Eh
Thermal correction to Enthalpy 0.366933 Eh
Thermal correction to Gibbs Free Energy 0.287699 Eh
Sum of electronic and zero-point Energies -1011.852076 Eh
Sum of electronic and thermal Energies -1011.828905 Eh
Sum of electronic and thermal Enthalpies -1011.827961 Eh
Sum of electronic and thermal Free Energies -1011.907195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 4.5423 0.2753 4.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9144 -138.3379 -150.7968 10.6154 -8.8084 5.8375

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