GENERAL INFO

Title: 000094544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 O 1
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: -589.806762931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 1.0054 1.1946 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3453 -100.7180 -96.5541 -9.9711 -1.6973 -2.8443

JOB |

Energies

Energy Value Units
SCF Done: -589.806749237 Eh
Zero-point correction 0.199717 Eh
Thermal correction to Energy 0.212835 Eh
Thermal correction to Enthalpy 0.213779 Eh
Thermal correction to Gibbs Free Energy 0.156324 Eh
Sum of electronic and zero-point Energies -589.607033 Eh
Sum of electronic and thermal Energies -589.593915 Eh
Sum of electronic and thermal Enthalpies -589.592971 Eh
Sum of electronic and thermal Free Energies -589.650425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 0.9957 1.0059 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7827 -91.9580 -95.6407 -11.7874 0.0104 -1.0671

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