GENERAL INFO

Title: 000002446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Br 1 N 3 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: -873.633226617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1023 0.7319 2.7068 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0646 -128.6482 -132.6442 -1.7977 -2.6096 -1.9378

JOB |

Energies

Energy Value Units
SCF Done: -873.633190980 Eh
Zero-point correction 0.345859 Eh
Thermal correction to Energy 0.368045 Eh
Thermal correction to Enthalpy 0.368989 Eh
Thermal correction to Gibbs Free Energy 0.292100 Eh
Sum of electronic and zero-point Energies -873.287331 Eh
Sum of electronic and thermal Energies -873.265146 Eh
Sum of electronic and thermal Enthalpies -873.264202 Eh
Sum of electronic and thermal Free Energies -873.341091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3180 -1.3577 -2.3441 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2325 -129.8188 -131.1412 8.6400 2.8075 -3.8281

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