GENERAL INFO

Title: 000291457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26Br4O2
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: -1208.79988676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.1258 -0.0010 4.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0722 -218.3623 -241.2553 -0.0022 4.5942 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1208.79988544 Eh
Zero-point correction 0.441957 Eh
Thermal correction to Energy 0.478220 Eh
Thermal correction to Enthalpy 0.479164 Eh
Thermal correction to Gibbs Free Energy 0.368733 Eh
Sum of electronic and zero-point Energies -1208.357928 Eh
Sum of electronic and thermal Energies -1208.321666 Eh
Sum of electronic and thermal Enthalpies -1208.320721 Eh
Sum of electronic and thermal Free Energies -1208.431153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.1261 0.0031 4.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4931 -214.7831 -240.8331 0.0060 -6.3481 0.0218

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