GENERAL INFO

Title: 000224422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrN
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: -644.869628004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4997 -0.6116 2.8429 2.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8154 -109.5714 -101.9312 -3.4848 -3.1405 -4.5461

JOB |

Energies

Energy Value Units
SCF Done: -644.869629257 Eh
Zero-point correction 0.201939 Eh
Thermal correction to Energy 0.215138 Eh
Thermal correction to Enthalpy 0.216082 Eh
Thermal correction to Gibbs Free Energy 0.160228 Eh
Sum of electronic and zero-point Energies -644.667691 Eh
Sum of electronic and thermal Energies -644.654491 Eh
Sum of electronic and thermal Enthalpies -644.653547 Eh
Sum of electronic and thermal Free Energies -644.709401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8457 2.7398 -0.6955 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0778 -98.4007 -109.4742 3.9076 3.6429 -4.6463

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