GENERAL INFO

Title: 000089804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Br 1 O 7
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: -1157.23026718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5837 -1.9351 -1.4402 6.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6066 -142.2389 -146.4077 -11.6617 -4.0000 -4.7905

JOB |

Energies

Energy Value Units
SCF Done: -1157.23014853 Eh
Zero-point correction 0.285578 Eh
Thermal correction to Energy 0.307705 Eh
Thermal correction to Enthalpy 0.308649 Eh
Thermal correction to Gibbs Free Energy 0.231020 Eh
Sum of electronic and zero-point Energies -1156.944571 Eh
Sum of electronic and thermal Energies -1156.922444 Eh
Sum of electronic and thermal Enthalpies -1156.921499 Eh
Sum of electronic and thermal Free Energies -1156.999129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6570 0.7196 -2.1145 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5721 -142.0144 -148.9675 -10.2647 8.5511 3.2472

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