GENERAL INFO

Title: 000051301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -457.332558095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2826 0.3218 0.7615 9.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4283 -67.0010 -76.9251 6.4347 0.8886 1.2467

JOB |

Energies

Energy Value Units
SCF Done: -457.332507111 Eh
Zero-point correction 0.229788 Eh
Thermal correction to Energy 0.242632 Eh
Thermal correction to Enthalpy 0.243576 Eh
Thermal correction to Gibbs Free Energy 0.189569 Eh
Sum of electronic and zero-point Energies -457.102719 Eh
Sum of electronic and thermal Energies -457.089875 Eh
Sum of electronic and thermal Enthalpies -457.088931 Eh
Sum of electronic and thermal Free Energies -457.142938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8992 -0.4114 0.5853 12.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3747 -63.3716 -76.9452 9.1122 0.4807 1.8201

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