GENERAL INFO

Title: 000149702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Br 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: -859.625157849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 2.3674 0.0234 3.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3160 -136.6474 -150.2346 13.0218 -2.4373 4.2643

JOB |

Energies

Energy Value Units
SCF Done: -859.625283869 Eh
Zero-point correction 0.297398 Eh
Thermal correction to Energy 0.314534 Eh
Thermal correction to Enthalpy 0.315478 Eh
Thermal correction to Gibbs Free Energy 0.251066 Eh
Sum of electronic and zero-point Energies -859.327886 Eh
Sum of electronic and thermal Energies -859.310750 Eh
Sum of electronic and thermal Enthalpies -859.309806 Eh
Sum of electronic and thermal Free Energies -859.374218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8796 1.1490 -0.1785 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0415 -124.3978 -149.7464 -7.4291 -4.1638 -2.9012

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