GENERAL INFO

Title: 000071530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.760733206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7101 2.3536 2.6910 13.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7854 -107.5494 -109.7611 -0.7824 -0.3327 -6.8565

JOB |

Energies

Energy Value Units
SCF Done: -839.760675968 Eh
Zero-point correction 0.352827 Eh
Thermal correction to Energy 0.373797 Eh
Thermal correction to Enthalpy 0.374741 Eh
Thermal correction to Gibbs Free Energy 0.301504 Eh
Sum of electronic and zero-point Energies -839.407849 Eh
Sum of electronic and thermal Energies -839.386879 Eh
Sum of electronic and thermal Enthalpies -839.385935 Eh
Sum of electronic and thermal Free Energies -839.459172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2335 -1.2493 2.9294 15.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0955 -96.7546 -114.1165 16.2457 3.8579 0.0985

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