GENERAL INFO

Title: 000035992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 Br 1 N 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: -615.188988416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1176 2.3967 -1.6107 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5724 -113.8574 -109.8402 -0.2410 0.3937 3.9567

JOB |

Energies

Energy Value Units
SCF Done: -615.188794616 Eh
Zero-point correction 0.355720 Eh
Thermal correction to Energy 0.371512 Eh
Thermal correction to Enthalpy 0.372456 Eh
Thermal correction to Gibbs Free Energy 0.312865 Eh
Sum of electronic and zero-point Energies -614.833075 Eh
Sum of electronic and thermal Energies -614.817283 Eh
Sum of electronic and thermal Enthalpies -614.816339 Eh
Sum of electronic and thermal Free Energies -614.875930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1466 -2.8767 0.2416 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6015 -113.2997 -107.4220 -0.0042 -0.2029 0.2205

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