GENERAL INFO

Title: 000291705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18BrNO3
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: -989.265459871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6261 2.4553 2.3103 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9617 -137.4409 -140.8161 3.3984 3.5081 -1.9730

JOB |

Energies

Energy Value Units
SCF Done: -989.265437527 Eh
Zero-point correction 0.320181 Eh
Thermal correction to Energy 0.342140 Eh
Thermal correction to Enthalpy 0.343084 Eh
Thermal correction to Gibbs Free Energy 0.262837 Eh
Sum of electronic and zero-point Energies -988.945256 Eh
Sum of electronic and thermal Energies -988.923298 Eh
Sum of electronic and thermal Enthalpies -988.922354 Eh
Sum of electronic and thermal Free Energies -989.002601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8159 2.1967 -2.3455 4.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8590 -136.5285 -142.7881 2.4762 4.5837 1.5645

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