GENERAL INFO

Title: 000199006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Br 1 O 5
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: -1121.13727769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6103 -0.7852 0.9479 1.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2973 -145.0878 -152.0917 12.7465 -2.9171 0.2988

JOB |

Energies

Energy Value Units
SCF Done: -1121.13729974 Eh
Zero-point correction 0.294142 Eh
Thermal correction to Energy 0.316935 Eh
Thermal correction to Enthalpy 0.317879 Eh
Thermal correction to Gibbs Free Energy 0.234873 Eh
Sum of electronic and zero-point Energies -1120.843157 Eh
Sum of electronic and thermal Energies -1120.820365 Eh
Sum of electronic and thermal Enthalpies -1120.819421 Eh
Sum of electronic and thermal Free Energies -1120.902427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0789 1.0972 -0.8231 1.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8022 -133.7386 -152.5742 -1.4011 2.1068 0.5754

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