GENERAL INFO

Title: 000246757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18BrNO2
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: -609.644171068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 4.4266 0.6529 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3111 -99.6508 -91.8807 -10.8073 -1.7496 -1.7072

JOB |

Energies

Energy Value Units
SCF Done: -609.644239339 Eh
Zero-point correction 0.270163 Eh
Thermal correction to Energy 0.285833 Eh
Thermal correction to Enthalpy 0.286777 Eh
Thermal correction to Gibbs Free Energy 0.226819 Eh
Sum of electronic and zero-point Energies -609.374076 Eh
Sum of electronic and thermal Energies -609.358407 Eh
Sum of electronic and thermal Enthalpies -609.357462 Eh
Sum of electronic and thermal Free Energies -609.417420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9060 4.2211 0.4998 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5956 -95.3189 -91.9021 6.4536 2.0926 -1.2693

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