GENERAL INFO

Title: 000030601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 N 2 O 1
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: -740.763357122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3728 2.3767 3.5963 4.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3606 -114.2754 -112.0864 -1.8856 -0.1402 4.8980

JOB |

Energies

Energy Value Units
SCF Done: -740.763377334 Eh
Zero-point correction 0.278513 Eh
Thermal correction to Energy 0.297637 Eh
Thermal correction to Enthalpy 0.298581 Eh
Thermal correction to Gibbs Free Energy 0.226594 Eh
Sum of electronic and zero-point Energies -740.484865 Eh
Sum of electronic and thermal Energies -740.465741 Eh
Sum of electronic and thermal Enthalpies -740.464796 Eh
Sum of electronic and thermal Free Energies -740.536784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5298 -2.5628 3.3538 4.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7402 -113.6822 -112.4504 1.1106 -4.5106 -5.2488

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