GENERAL INFO

Title: 000073990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 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: -1466.64670506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3778 -1.4617 0.0009 2.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3524 -213.2204 -227.8392 -34.7995 -0.0050 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1466.64706907 Eh
Zero-point correction 0.377497 Eh
Thermal correction to Energy 0.402858 Eh
Thermal correction to Enthalpy 0.403802 Eh
Thermal correction to Gibbs Free Energy 0.321729 Eh
Sum of electronic and zero-point Energies -1466.269572 Eh
Sum of electronic and thermal Energies -1466.244211 Eh
Sum of electronic and thermal Enthalpies -1466.243267 Eh
Sum of electronic and thermal Free Energies -1466.325340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5040 1.2338 0.0012 2.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3473 -219.1951 -227.8499 -36.5964 -0.0072 0.0094

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