GENERAL INFO

Title: 000282859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrN
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: -569.957416965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1502 0.0015 -0.0265 4.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2901 -84.5502 -98.8443 -0.1049 -13.2467 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -569.957434001 Eh
Zero-point correction 0.211971 Eh
Thermal correction to Energy 0.224772 Eh
Thermal correction to Enthalpy 0.225716 Eh
Thermal correction to Gibbs Free Energy 0.170676 Eh
Sum of electronic and zero-point Energies -569.745463 Eh
Sum of electronic and thermal Energies -569.732662 Eh
Sum of electronic and thermal Enthalpies -569.731718 Eh
Sum of electronic and thermal Free Energies -569.786758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1184 -0.5135 -0.0027 4.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9799 -95.5959 -84.5495 -12.9527 -0.1119 -0.1048

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