GENERAL INFO

Title: 000288413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24BrNO5
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: -1219.19258277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1137 -1.2029 1.5490 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8245 -152.5133 -161.7639 3.2778 -8.3126 -13.0147

JOB |

Energies

Energy Value Units
SCF Done: -1219.19262774 Eh
Zero-point correction 0.404419 Eh
Thermal correction to Energy 0.433084 Eh
Thermal correction to Enthalpy 0.434028 Eh
Thermal correction to Gibbs Free Energy 0.339543 Eh
Sum of electronic and zero-point Energies -1218.788209 Eh
Sum of electronic and thermal Energies -1218.759544 Eh
Sum of electronic and thermal Enthalpies -1218.758600 Eh
Sum of electronic and thermal Free Energies -1218.853085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2700 -1.3204 1.3169 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6687 -150.5243 -165.4312 5.9522 -8.6541 -8.8477

Report data Creative Commons License
This HTML file Creative Commons License