GENERAL INFO

Title: 000132036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 3 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: -915.946857535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5507 2.1459 -0.8771 2.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8761 -150.0963 -150.6877 8.2993 -9.4471 3.1830

JOB |

Energies

Energy Value Units
SCF Done: -915.946856412 Eh
Zero-point correction 0.193905 Eh
Thermal correction to Energy 0.214946 Eh
Thermal correction to Enthalpy 0.215890 Eh
Thermal correction to Gibbs Free Energy 0.141336 Eh
Sum of electronic and zero-point Energies -915.752951 Eh
Sum of electronic and thermal Energies -915.731911 Eh
Sum of electronic and thermal Enthalpies -915.730966 Eh
Sum of electronic and thermal Free Energies -915.805521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8968 2.3994 -1.1036 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5609 -151.0365 -152.0502 1.2152 -8.3442 5.6789

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