GENERAL INFO

Title: 000184247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -818.121669724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3211 -4.2113 2.4522 5.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0454 -141.7079 -123.6252 -6.5203 2.4921 -2.4993

JOB |

Energies

Energy Value Units
SCF Done: -818.121678208 Eh
Zero-point correction 0.313968 Eh
Thermal correction to Energy 0.333969 Eh
Thermal correction to Enthalpy 0.334913 Eh
Thermal correction to Gibbs Free Energy 0.262753 Eh
Sum of electronic and zero-point Energies -817.807710 Eh
Sum of electronic and thermal Energies -817.787709 Eh
Sum of electronic and thermal Enthalpies -817.786765 Eh
Sum of electronic and thermal Free Energies -817.858925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3604 -4.0572 -2.6655 5.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1033 -142.3741 -123.7288 9.5651 5.1463 0.9815

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