GENERAL INFO

Title: 000057642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Br 1 N 3 O 1
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: -831.755763616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6217 -1.5130 -0.0918 2.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6119 -126.8464 -131.6272 0.9627 3.2725 8.1391

JOB |

Energies

Energy Value Units
SCF Done: -831.755756943 Eh
Zero-point correction 0.259515 Eh
Thermal correction to Energy 0.277833 Eh
Thermal correction to Enthalpy 0.278778 Eh
Thermal correction to Gibbs Free Energy 0.207892 Eh
Sum of electronic and zero-point Energies -831.496242 Eh
Sum of electronic and thermal Energies -831.477924 Eh
Sum of electronic and thermal Enthalpies -831.476979 Eh
Sum of electronic and thermal Free Energies -831.547865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4592 -1.6177 0.4260 2.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7281 -131.7118 -127.1332 5.3802 4.5812 -7.6308

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