GENERAL INFO

Title: 000158109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Br 1 O 2
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: -823.119571909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -1.9025 -1.7017 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0564 -123.0326 -131.0113 5.7553 2.4755 -4.7694

JOB |

Energies

Energy Value Units
SCF Done: -823.119501013 Eh
Zero-point correction 0.333140 Eh
Thermal correction to Energy 0.355208 Eh
Thermal correction to Enthalpy 0.356153 Eh
Thermal correction to Gibbs Free Energy 0.278247 Eh
Sum of electronic and zero-point Energies -822.786361 Eh
Sum of electronic and thermal Energies -822.764293 Eh
Sum of electronic and thermal Enthalpies -822.763348 Eh
Sum of electronic and thermal Free Energies -822.841254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 -1.7538 1.8730 2.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6728 -120.6183 -131.5523 -5.5816 3.2183 2.9965

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