GENERAL INFO

Title: 000289529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13BrO
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: -438.765837677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4095 2.9768 -0.1405 3.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6509 -82.6510 -74.8386 -2.1003 -7.2040 -4.3295

JOB |

Energies

Energy Value Units
SCF Done: -438.765859994 Eh
Zero-point correction 0.198305 Eh
Thermal correction to Energy 0.209852 Eh
Thermal correction to Enthalpy 0.210796 Eh
Thermal correction to Gibbs Free Energy 0.158713 Eh
Sum of electronic and zero-point Energies -438.567555 Eh
Sum of electronic and thermal Energies -438.556008 Eh
Sum of electronic and thermal Enthalpies -438.555064 Eh
Sum of electronic and thermal Free Energies -438.607147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3976 -2.7976 1.0428 3.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3498 -84.6660 -70.4746 7.1387 3.6985 0.7614

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