GENERAL INFO

Title: 000245806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO
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: -629.063462140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1487 -0.6222 -1.3247 4.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2828 -94.3538 -109.4443 -1.5428 -5.0824 2.6620

JOB |

Energies

Energy Value Units
SCF Done: -629.063472070 Eh
Zero-point correction 0.226820 Eh
Thermal correction to Energy 0.241723 Eh
Thermal correction to Enthalpy 0.242667 Eh
Thermal correction to Gibbs Free Energy 0.182520 Eh
Sum of electronic and zero-point Energies -628.836653 Eh
Sum of electronic and thermal Energies -628.821749 Eh
Sum of electronic and thermal Enthalpies -628.820805 Eh
Sum of electronic and thermal Free Energies -628.880952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1331 1.1135 1.0173 4.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4715 -94.3677 -109.2272 4.8405 5.1952 -3.1886

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