GENERAL INFO

Title: 000147244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 1 O 1
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: -630.232416942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7650 -1.1007 -1.8611 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0492 -98.8270 -108.1820 -2.2669 -2.0039 -6.5234

JOB |

Energies

Energy Value Units
SCF Done: -630.232463609 Eh
Zero-point correction 0.253099 Eh
Thermal correction to Energy 0.266334 Eh
Thermal correction to Enthalpy 0.267278 Eh
Thermal correction to Gibbs Free Energy 0.212725 Eh
Sum of electronic and zero-point Energies -629.979364 Eh
Sum of electronic and thermal Energies -629.966130 Eh
Sum of electronic and thermal Enthalpies -629.965185 Eh
Sum of electronic and thermal Free Energies -630.019739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 -1.1426 -1.9299 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3380 -98.8572 -108.2336 -3.1569 -3.7333 -6.5648

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