GENERAL INFO

Title: 000063377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 N 2 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: -775.323625141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 2.1056 -0.0059 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6681 -124.6415 -112.6687 7.5556 -0.0139 -0.2171

JOB |

Energies

Energy Value Units
SCF Done: -775.323636377 Eh
Zero-point correction 0.221339 Eh
Thermal correction to Energy 0.237274 Eh
Thermal correction to Enthalpy 0.238218 Eh
Thermal correction to Gibbs Free Energy 0.175059 Eh
Sum of electronic and zero-point Energies -775.102298 Eh
Sum of electronic and thermal Energies -775.086363 Eh
Sum of electronic and thermal Enthalpies -775.085419 Eh
Sum of electronic and thermal Free Energies -775.148577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9592 2.0708 0.0191 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1342 -123.9190 -112.6751 5.7006 0.0685 -0.3765

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