GENERAL INFO

Title: 000030600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -740.763393508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5556 1.4443 1.9844 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1941 -115.3391 -114.1142 5.6901 8.2013 3.4659

JOB |

Energies

Energy Value Units
SCF Done: -740.763348285 Eh
Zero-point correction 0.278531 Eh
Thermal correction to Energy 0.297652 Eh
Thermal correction to Enthalpy 0.298596 Eh
Thermal correction to Gibbs Free Energy 0.226560 Eh
Sum of electronic and zero-point Energies -740.484817 Eh
Sum of electronic and thermal Energies -740.465696 Eh
Sum of electronic and thermal Enthalpies -740.464752 Eh
Sum of electronic and thermal Free Energies -740.536788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 1.8837 -1.7991 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5069 -113.5188 -115.3367 -7.0445 8.1382 -3.8754

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