GENERAL INFO

Title: 000175731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -820.960164465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0616 -0.0049 -0.0021 7.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7116 -116.6093 -127.6666 0.3900 -0.0029 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -820.960165479 Eh
Zero-point correction 0.307611 Eh
Thermal correction to Energy 0.324606 Eh
Thermal correction to Enthalpy 0.325550 Eh
Thermal correction to Gibbs Free Energy 0.261760 Eh
Sum of electronic and zero-point Energies -820.652555 Eh
Sum of electronic and thermal Energies -820.635559 Eh
Sum of electronic and thermal Enthalpies -820.634615 Eh
Sum of electronic and thermal Free Energies -820.698406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0616 -0.0140 -0.0001 7.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9675 -116.6076 -127.6666 -0.3099 -0.0006 -0.0002

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