GENERAL INFO

Title: 000059129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 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: -610.389519218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2424 -1.6431 0.3046 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6256 -98.6884 -106.9635 -7.4763 -1.7184 2.3143

JOB |

Energies

Energy Value Units
SCF Done: -610.389528758 Eh
Zero-point correction 0.262881 Eh
Thermal correction to Energy 0.278144 Eh
Thermal correction to Enthalpy 0.279088 Eh
Thermal correction to Gibbs Free Energy 0.217628 Eh
Sum of electronic and zero-point Energies -610.126648 Eh
Sum of electronic and thermal Energies -610.111385 Eh
Sum of electronic and thermal Enthalpies -610.110440 Eh
Sum of electronic and thermal Free Energies -610.171901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5528 -1.0508 0.4443 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1723 -95.7826 -107.5724 -1.5467 -1.5438 0.5341

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