GENERAL INFO

Title: 000284413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrS
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: -950.679700205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 -0.2706 -0.0716 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4311 -106.7915 -111.5662 3.6177 9.1243 0.5738

JOB |

Energies

Energy Value Units
SCF Done: -950.679635907 Eh
Zero-point correction 0.201489 Eh
Thermal correction to Energy 0.216248 Eh
Thermal correction to Enthalpy 0.217193 Eh
Thermal correction to Gibbs Free Energy 0.155494 Eh
Sum of electronic and zero-point Energies -950.478147 Eh
Sum of electronic and thermal Energies -950.463387 Eh
Sum of electronic and thermal Enthalpies -950.462443 Eh
Sum of electronic and thermal Free Energies -950.524141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0689 -0.4383 0.1116 2.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7022 -106.6022 -110.4745 8.4995 5.2193 -1.6842

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