GENERAL INFO

Title: 000003790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -915.266742350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9250 -2.6429 -1.9425 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0638 -131.3493 -139.1939 -3.8995 0.5020 8.2858

JOB |

Energies

Energy Value Units
SCF Done: -915.266740802 Eh
Zero-point correction 0.334635 Eh
Thermal correction to Energy 0.357763 Eh
Thermal correction to Enthalpy 0.358707 Eh
Thermal correction to Gibbs Free Energy 0.278516 Eh
Sum of electronic and zero-point Energies -914.932106 Eh
Sum of electronic and thermal Energies -914.908978 Eh
Sum of electronic and thermal Enthalpies -914.908034 Eh
Sum of electronic and thermal Free Energies -914.988224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9329 3.2602 0.2577 5.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2455 -125.7812 -144.0682 6.8981 -3.1598 0.9514

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