GENERAL INFO

Title: 000264496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H17Br
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: -1089.13932788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8677 0.8067 -1.0054 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0846 -162.9600 -173.1423 -1.5643 2.9932 0.5063

JOB |

Energies

Energy Value Units
SCF Done: -1089.13942138 Eh
Zero-point correction 0.352714 Eh
Thermal correction to Energy 0.374296 Eh
Thermal correction to Enthalpy 0.375240 Eh
Thermal correction to Gibbs Free Energy 0.299998 Eh
Sum of electronic and zero-point Energies -1088.786708 Eh
Sum of electronic and thermal Energies -1088.765125 Eh
Sum of electronic and thermal Enthalpies -1088.764181 Eh
Sum of electronic and thermal Free Energies -1088.839423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 0.5473 0.7584 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9042 -162.4423 -172.2410 0.3342 2.6211 -0.5545

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