GENERAL INFO

Title: 000198056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 O 4
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: -702.266688207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0304 -0.9660 0.0977 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5677 -113.7179 -94.9636 0.1090 -0.2279 0.0335

JOB |

Energies

Energy Value Units
SCF Done: -702.266662695 Eh
Zero-point correction 0.212817 Eh
Thermal correction to Energy 0.229111 Eh
Thermal correction to Enthalpy 0.230055 Eh
Thermal correction to Gibbs Free Energy 0.168688 Eh
Sum of electronic and zero-point Energies -702.053846 Eh
Sum of electronic and thermal Energies -702.037552 Eh
Sum of electronic and thermal Enthalpies -702.036607 Eh
Sum of electronic and thermal Free Energies -702.097975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1751 -0.0420 -0.5743 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3060 -109.6951 -94.8339 7.5085 0.4827 0.5910

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