GENERAL INFO

Title: 000071060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -986.900957069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2949 -4.6253 0.3379 5.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2952 -139.6882 -149.8290 -19.6859 1.9086 -1.1653

JOB |

Energies

Energy Value Units
SCF Done: -986.900881618 Eh
Zero-point correction 0.276208 Eh
Thermal correction to Energy 0.296008 Eh
Thermal correction to Enthalpy 0.296952 Eh
Thermal correction to Gibbs Free Energy 0.225093 Eh
Sum of electronic and zero-point Energies -986.624674 Eh
Sum of electronic and thermal Energies -986.604874 Eh
Sum of electronic and thermal Enthalpies -986.603930 Eh
Sum of electronic and thermal Free Energies -986.675789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3716 -5.1714 0.0217 5.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7690 -135.1515 -149.9544 24.6786 0.0147 -0.0900

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