GENERAL INFO

Title: 000054753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -781.272109544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1161 -2.6610 0.9022 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9611 -121.1156 -125.8678 -0.7797 -1.8824 4.8827

JOB |

Energies

Energy Value Units
SCF Done: -781.271993095 Eh
Zero-point correction 0.334338 Eh
Thermal correction to Energy 0.353564 Eh
Thermal correction to Enthalpy 0.354508 Eh
Thermal correction to Gibbs Free Energy 0.283223 Eh
Sum of electronic and zero-point Energies -780.937655 Eh
Sum of electronic and thermal Energies -780.918430 Eh
Sum of electronic and thermal Enthalpies -780.917485 Eh
Sum of electronic and thermal Free Energies -780.988770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9297 2.7994 0.9010 3.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4434 -121.8618 -125.5682 1.5859 2.7566 -5.2317

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