GENERAL INFO

Title: 000142712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Br 1 O 2
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: -555.593426839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2863 -2.6440 -0.0192 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8000 -96.2135 -88.5401 1.3923 0.1051 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -555.593433713 Eh
Zero-point correction 0.274475 Eh
Thermal correction to Energy 0.291163 Eh
Thermal correction to Enthalpy 0.292107 Eh
Thermal correction to Gibbs Free Energy 0.225346 Eh
Sum of electronic and zero-point Energies -555.318959 Eh
Sum of electronic and thermal Energies -555.302271 Eh
Sum of electronic and thermal Enthalpies -555.301326 Eh
Sum of electronic and thermal Free Energies -555.368088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3707 -2.5686 0.0019 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0109 -95.8073 -88.5411 3.8169 0.1186 -0.0840

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