GENERAL INFO

Title: 000297216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25Br
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: -561.057724562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7447 -0.0449 0.6547 3.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6956 -102.5774 -103.5589 0.0688 -2.4837 0.5242

JOB |

Energies

Energy Value Units
SCF Done: -561.057812672 Eh
Zero-point correction 0.356678 Eh
Thermal correction to Energy 0.374466 Eh
Thermal correction to Enthalpy 0.375410 Eh
Thermal correction to Gibbs Free Energy 0.312390 Eh
Sum of electronic and zero-point Energies -560.701135 Eh
Sum of electronic and thermal Energies -560.683347 Eh
Sum of electronic and thermal Enthalpies -560.682403 Eh
Sum of electronic and thermal Free Energies -560.745422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7441 0.3542 -0.5595 3.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1008 -102.7777 -103.3245 -1.2603 1.4226 0.7133

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