GENERAL INFO

Title: 000016284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 2 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: -469.753946993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1270 0.0005 0.0010 1.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5772 -111.9240 -98.2335 -0.0118 0.0005 1.9300

JOB |

Energies

Energy Value Units
SCF Done: -469.753962560 Eh
Zero-point correction 0.208616 Eh
Thermal correction to Energy 0.222278 Eh
Thermal correction to Enthalpy 0.223222 Eh
Thermal correction to Gibbs Free Energy 0.163902 Eh
Sum of electronic and zero-point Energies -469.545347 Eh
Sum of electronic and thermal Energies -469.531685 Eh
Sum of electronic and thermal Enthalpies -469.530741 Eh
Sum of electronic and thermal Free Energies -469.590060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.1270 0.0002 1.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8679 -97.2346 -98.2896 0.0002 2.1189 -0.0028

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