GENERAL INFO

Title: 000108920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Br 1 O 1
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: -858.597429930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6924 2.2508 -0.3606 2.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9878 -130.4032 -138.0190 8.1151 -0.0719 7.1350

JOB |

Energies

Energy Value Units
SCF Done: -858.597431545 Eh
Zero-point correction 0.284361 Eh
Thermal correction to Energy 0.303169 Eh
Thermal correction to Enthalpy 0.304113 Eh
Thermal correction to Gibbs Free Energy 0.233019 Eh
Sum of electronic and zero-point Energies -858.313070 Eh
Sum of electronic and thermal Energies -858.294262 Eh
Sum of electronic and thermal Enthalpies -858.293318 Eh
Sum of electronic and thermal Free Energies -858.364413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7296 -2.0288 1.0131 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1306 -126.8803 -141.4419 -9.9090 3.8662 3.7606

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