GENERAL INFO

Title: 000044530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Br 1 N 1 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: -610.604239983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5113 3.0355 -0.0395 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0148 -88.0005 -99.9597 7.2544 1.3706 2.3442

JOB |

Energies

Energy Value Units
SCF Done: -610.604170147 Eh
Zero-point correction 0.276222 Eh
Thermal correction to Energy 0.293077 Eh
Thermal correction to Enthalpy 0.294021 Eh
Thermal correction to Gibbs Free Energy 0.228944 Eh
Sum of electronic and zero-point Energies -610.327948 Eh
Sum of electronic and thermal Energies -610.311093 Eh
Sum of electronic and thermal Enthalpies -610.310149 Eh
Sum of electronic and thermal Free Energies -610.375226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0141 2.3278 -0.0969 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5909 -85.6548 -100.0424 -0.9276 0.9070 2.2974

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