GENERAL INFO

Title: 000175732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Br 1 O 3
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: -898.276837990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8931 -0.0052 -0.3058 6.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9295 -128.7845 -137.5582 -0.3837 0.1044 3.0151

JOB |

Energies

Energy Value Units
SCF Done: -898.276758439 Eh
Zero-point correction 0.345744 Eh
Thermal correction to Energy 0.364500 Eh
Thermal correction to Enthalpy 0.365444 Eh
Thermal correction to Gibbs Free Energy 0.296718 Eh
Sum of electronic and zero-point Energies -897.931014 Eh
Sum of electronic and thermal Energies -897.912259 Eh
Sum of electronic and thermal Enthalpies -897.911315 Eh
Sum of electronic and thermal Free Energies -897.980040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8959 0.0207 -0.2051 6.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1054 -127.9652 -138.3640 -0.2505 -0.6726 -1.1323

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