GENERAL INFO

Title: 000238640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrNO2
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: -683.393077115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9931 -1.8502 -1.9337 4.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9055 -101.9414 -99.8489 3.6333 -1.1989 1.1118

JOB |

Energies

Energy Value Units
SCF Done: -683.393056622 Eh
Zero-point correction 0.237322 Eh
Thermal correction to Energy 0.252663 Eh
Thermal correction to Enthalpy 0.253607 Eh
Thermal correction to Gibbs Free Energy 0.192403 Eh
Sum of electronic and zero-point Energies -683.155734 Eh
Sum of electronic and thermal Energies -683.140394 Eh
Sum of electronic and thermal Enthalpies -683.139450 Eh
Sum of electronic and thermal Free Energies -683.200653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1537 -1.0876 2.1610 4.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4140 -102.1298 -99.1672 -4.5608 3.8053 0.0833

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