GENERAL INFO

Title: 000231781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19BrO
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: -1051.27054915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2638 0.8135 -1.8522 2.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2463 -159.3521 -158.7285 6.2585 -0.0693 2.5643

JOB |

Energies

Energy Value Units
SCF Done: -1051.27051714 Eh
Zero-point correction 0.359126 Eh
Thermal correction to Energy 0.381724 Eh
Thermal correction to Enthalpy 0.382668 Eh
Thermal correction to Gibbs Free Energy 0.302019 Eh
Sum of electronic and zero-point Energies -1050.911391 Eh
Sum of electronic and thermal Energies -1050.888793 Eh
Sum of electronic and thermal Enthalpies -1050.887849 Eh
Sum of electronic and thermal Free Energies -1050.968498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -0.4598 -1.9751 2.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3178 -155.6741 -160.1862 3.2356 4.3773 -2.3465

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