GENERAL INFO

Title: 000230206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO
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: -706.380988279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2741 -2.2364 -1.1664 4.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5831 -116.5446 -113.9488 10.6719 3.7417 7.2990

JOB |

Energies

Energy Value Units
SCF Done: -706.381002051 Eh
Zero-point correction 0.261356 Eh
Thermal correction to Energy 0.278104 Eh
Thermal correction to Enthalpy 0.279048 Eh
Thermal correction to Gibbs Free Energy 0.214485 Eh
Sum of electronic and zero-point Energies -706.119646 Eh
Sum of electronic and thermal Energies -706.102898 Eh
Sum of electronic and thermal Enthalpies -706.101954 Eh
Sum of electronic and thermal Free Energies -706.166517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1894 -0.1267 2.6257 4.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2603 -120.6402 -110.3309 -2.0213 -9.2904 -3.1235

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