GENERAL INFO

Title: 000151659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Br 1 O 4
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: -1009.16163894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1163 -0.2844 -4.8042 4.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8841 -130.0760 -152.7066 0.9168 -6.8559 -1.0144

JOB |

Energies

Energy Value Units
SCF Done: -1009.16166604 Eh
Zero-point correction 0.307645 Eh
Thermal correction to Energy 0.329223 Eh
Thermal correction to Enthalpy 0.330167 Eh
Thermal correction to Gibbs Free Energy 0.255394 Eh
Sum of electronic and zero-point Energies -1008.854021 Eh
Sum of electronic and thermal Energies -1008.832443 Eh
Sum of electronic and thermal Enthalpies -1008.831499 Eh
Sum of electronic and thermal Free Energies -1008.906273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 1.8860 -4.4278 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8532 -131.8478 -147.7910 0.4268 5.7736 6.6741

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