GENERAL INFO

Title: 000051272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 2 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: -735.351580736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1900 -3.4303 -1.1976 3.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5019 -96.8900 -98.7388 -7.2147 -1.4492 0.0687

JOB |

Energies

Energy Value Units
SCF Done: -735.351614709 Eh
Zero-point correction 0.200304 Eh
Thermal correction to Energy 0.216355 Eh
Thermal correction to Enthalpy 0.217300 Eh
Thermal correction to Gibbs Free Energy 0.154115 Eh
Sum of electronic and zero-point Energies -735.151311 Eh
Sum of electronic and thermal Energies -735.135259 Eh
Sum of electronic and thermal Enthalpies -735.134315 Eh
Sum of electronic and thermal Free Energies -735.197500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7131 -3.0997 -1.4414 3.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4213 -96.2993 -96.5015 -6.9951 -1.9690 2.9413

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