GENERAL INFO

Title: 000111169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 1 O 3
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: -704.392106295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5821 -4.0580 0.7150 4.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5041 -100.9377 -103.7947 -6.5763 -0.0711 -5.6825

JOB |

Energies

Energy Value Units
SCF Done: -704.392050060 Eh
Zero-point correction 0.246750 Eh
Thermal correction to Energy 0.262692 Eh
Thermal correction to Enthalpy 0.263636 Eh
Thermal correction to Gibbs Free Energy 0.197982 Eh
Sum of electronic and zero-point Energies -704.145300 Eh
Sum of electronic and thermal Energies -704.129358 Eh
Sum of electronic and thermal Enthalpies -704.128414 Eh
Sum of electronic and thermal Free Energies -704.194068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6173 3.7535 0.7850 4.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6905 -94.6696 -103.8219 -1.0493 2.1394 5.1308

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