GENERAL INFO

Title: 000288913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20BrNO
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: -725.948435536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9553 -1.7286 -1.4968 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5747 -125.9306 -115.9766 -3.5870 -4.1445 -4.0077

JOB |

Energies

Energy Value Units
SCF Done: -725.948457393 Eh
Zero-point correction 0.317623 Eh
Thermal correction to Energy 0.335108 Eh
Thermal correction to Enthalpy 0.336053 Eh
Thermal correction to Gibbs Free Energy 0.269717 Eh
Sum of electronic and zero-point Energies -725.630834 Eh
Sum of electronic and thermal Energies -725.613349 Eh
Sum of electronic and thermal Enthalpies -725.612405 Eh
Sum of electronic and thermal Free Energies -725.678741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2208 -2.0064 -0.7890 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5442 -123.0969 -114.3716 -6.2124 -2.2292 1.3772

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