GENERAL INFO

Title: 000068416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43527
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: -735.313239653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9407 1.2002 -1.0420 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4803 -108.5765 -106.3510 0.5651 4.7295 1.9835

JOB |

Energies

Energy Value Units
SCF Done: -735.313235675 Eh
Zero-point correction 0.198892 Eh
Thermal correction to Energy 0.215034 Eh
Thermal correction to Enthalpy 0.215978 Eh
Thermal correction to Gibbs Free Energy 0.153017 Eh
Sum of electronic and zero-point Energies -735.114343 Eh
Sum of electronic and thermal Energies -735.098202 Eh
Sum of electronic and thermal Enthalpies -735.097258 Eh
Sum of electronic and thermal Free Energies -735.160218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 -1.5547 -0.9967 1.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9623 -107.4984 -106.6705 -0.5577 -4.1273 1.6666

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