GENERAL INFO

Title: 000057503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Br 1 N 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: -909.820356641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1308 -0.2522 1.3165 1.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7001 -126.3243 -128.0484 -3.1628 -9.3087 2.8278

JOB |

Energies

Energy Value Units
SCF Done: -909.820296494 Eh
Zero-point correction 0.253480 Eh
Thermal correction to Energy 0.272714 Eh
Thermal correction to Enthalpy 0.273658 Eh
Thermal correction to Gibbs Free Energy 0.202840 Eh
Sum of electronic and zero-point Energies -909.566816 Eh
Sum of electronic and thermal Energies -909.547583 Eh
Sum of electronic and thermal Enthalpies -909.546639 Eh
Sum of electronic and thermal Free Energies -909.617457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5157 1.0651 -1.2941 1.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8937 -123.0811 -128.2288 -1.5467 -0.0571 -9.8260

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