GENERAL INFO

Title: 000252565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15BrO2
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: -515.149349365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6770 0.2636 0.5657 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8034 -82.4527 -84.1733 -0.8207 -0.8393 -3.1513

JOB |

Energies

Energy Value Units
SCF Done: -515.149356061 Eh
Zero-point correction 0.226737 Eh
Thermal correction to Energy 0.239840 Eh
Thermal correction to Enthalpy 0.240784 Eh
Thermal correction to Gibbs Free Energy 0.183806 Eh
Sum of electronic and zero-point Energies -514.922619 Eh
Sum of electronic and thermal Energies -514.909516 Eh
Sum of electronic and thermal Enthalpies -514.908572 Eh
Sum of electronic and thermal Free Energies -514.965550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6316 -0.6948 -0.4881 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6346 -84.0237 -82.6508 1.0563 1.0608 -3.2083

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