GENERAL INFO

Title: 000154555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 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: -720.473186522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6994 0.9999 0.0223 1.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2774 -106.0225 -92.8977 -0.2648 6.1081 14.1588

JOB |

Energies

Energy Value Units
SCF Done: -720.473138845 Eh
Zero-point correction 0.233685 Eh
Thermal correction to Energy 0.249878 Eh
Thermal correction to Enthalpy 0.250822 Eh
Thermal correction to Gibbs Free Energy 0.187661 Eh
Sum of electronic and zero-point Energies -720.239454 Eh
Sum of electronic and thermal Energies -720.223261 Eh
Sum of electronic and thermal Enthalpies -720.222317 Eh
Sum of electronic and thermal Free Energies -720.285478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7198 0.9326 -0.3193 1.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3139 -95.1125 -104.0487 2.0703 5.0593 14.9697

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