GENERAL INFO

Title: 000281774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20BrNO3
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: -990.408775904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 1.5822 0.2429 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1989 -152.8679 -143.7013 -15.3174 -2.1567 2.4645

JOB |

Energies

Energy Value Units
SCF Done: -990.408839522 Eh
Zero-point correction 0.345214 Eh
Thermal correction to Energy 0.365309 Eh
Thermal correction to Enthalpy 0.366254 Eh
Thermal correction to Gibbs Free Energy 0.297136 Eh
Sum of electronic and zero-point Energies -990.063625 Eh
Sum of electronic and thermal Energies -990.043530 Eh
Sum of electronic and thermal Enthalpies -990.042586 Eh
Sum of electronic and thermal Free Energies -990.111703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7684 -3.4595 0.5494 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2494 -154.7620 -142.7812 16.6221 3.4112 4.0754

Report data Creative Commons License
This HTML file Creative Commons License