GENERAL INFO

Title: 000064608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 1 N 1 O 2
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: -838.016997899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8005 2.0360 0.0042 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4345 -133.3095 -126.1115 3.4491 0.0063 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -838.016986690 Eh
Zero-point correction 0.308764 Eh
Thermal correction to Energy 0.324396 Eh
Thermal correction to Enthalpy 0.325340 Eh
Thermal correction to Gibbs Free Energy 0.265042 Eh
Sum of electronic and zero-point Energies -837.708223 Eh
Sum of electronic and thermal Energies -837.692591 Eh
Sum of electronic and thermal Enthalpies -837.691647 Eh
Sum of electronic and thermal Free Energies -837.751944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3233 -2.7472 -0.0008 4.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2469 -136.1966 -126.1104 -1.2040 0.0018 -0.0063

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