GENERAL INFO

Title: 000250054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrN4O
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: -848.974733209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2190 1.1025 0.0119 7.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9141 -112.3900 -130.4245 -3.5625 -0.4007 -1.6027

JOB |

Energies

Energy Value Units
SCF Done: -848.974703764 Eh
Zero-point correction 0.267997 Eh
Thermal correction to Energy 0.287822 Eh
Thermal correction to Enthalpy 0.288766 Eh
Thermal correction to Gibbs Free Energy 0.216749 Eh
Sum of electronic and zero-point Energies -848.706707 Eh
Sum of electronic and thermal Energies -848.686882 Eh
Sum of electronic and thermal Enthalpies -848.685938 Eh
Sum of electronic and thermal Free Energies -848.757955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0384 -1.9433 0.1336 7.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7017 -113.1462 -130.4945 1.6630 0.0802 1.2295

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