GENERAL INFO

Title: 000048817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -575.927167914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4707 2.9435 0.0827 2.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2113 -109.1318 -101.2042 -2.4754 -0.9365 0.0848

JOB |

Energies

Energy Value Units
SCF Done: -575.927095453 Eh
Zero-point correction 0.327438 Eh
Thermal correction to Energy 0.341844 Eh
Thermal correction to Enthalpy 0.342789 Eh
Thermal correction to Gibbs Free Energy 0.286436 Eh
Sum of electronic and zero-point Energies -575.599657 Eh
Sum of electronic and thermal Energies -575.585251 Eh
Sum of electronic and thermal Enthalpies -575.584307 Eh
Sum of electronic and thermal Free Energies -575.640660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7421 -2.8870 0.0888 2.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4650 -105.9026 -101.1837 -2.5450 0.9812 -0.1500

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