GENERAL INFO

Title: 000028394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -838.127612525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2878 -4.6072 0.0834 6.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4547 -132.3528 -122.6849 -15.1995 -3.8570 -0.7254

JOB |

Energies

Energy Value Units
SCF Done: -838.127650939 Eh
Zero-point correction 0.314136 Eh
Thermal correction to Energy 0.334086 Eh
Thermal correction to Enthalpy 0.335030 Eh
Thermal correction to Gibbs Free Energy 0.265960 Eh
Sum of electronic and zero-point Energies -837.813515 Eh
Sum of electronic and thermal Energies -837.793565 Eh
Sum of electronic and thermal Enthalpies -837.792621 Eh
Sum of electronic and thermal Free Energies -837.861691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5080 -5.7044 0.8845 6.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2342 -146.0694 -122.5851 -9.8656 -2.0836 0.6545

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