GENERAL INFO

Title: 000250942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrN6O
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: -959.571800609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3676 4.1408 1.4010 6.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9409 -127.9670 -142.1751 -3.3522 -1.3399 4.3932

JOB |

Energies

Energy Value Units
SCF Done: -959.571699745 Eh
Zero-point correction 0.303052 Eh
Thermal correction to Energy 0.323616 Eh
Thermal correction to Enthalpy 0.324561 Eh
Thermal correction to Gibbs Free Energy 0.251453 Eh
Sum of electronic and zero-point Energies -959.268648 Eh
Sum of electronic and thermal Energies -959.248083 Eh
Sum of electronic and thermal Enthalpies -959.247139 Eh
Sum of electronic and thermal Free Energies -959.320247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3608 4.3733 0.1999 6.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5035 -126.5738 -143.4427 -7.8659 -0.3279 0.2375

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