GENERAL INFO

Title: 000290330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrNO2
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: -414.615487562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0649 1.1174 -1.2077 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5124 -55.5623 -66.0663 -0.1581 3.2591 3.4999

JOB |

Energies

Energy Value Units
SCF Done: -414.615470195 Eh
Zero-point correction 0.150378 Eh
Thermal correction to Energy 0.161489 Eh
Thermal correction to Enthalpy 0.162433 Eh
Thermal correction to Gibbs Free Energy 0.112057 Eh
Sum of electronic and zero-point Energies -414.465092 Eh
Sum of electronic and thermal Energies -414.453981 Eh
Sum of electronic and thermal Enthalpies -414.453037 Eh
Sum of electronic and thermal Free Energies -414.503413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 0.8375 1.3698 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3440 -55.0883 -66.6032 1.7086 4.2450 -2.6354

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