GENERAL INFO

Title: 000236673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrNO4
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: -912.109342624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4588 0.9901 1.3574 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4168 -126.3441 -130.2106 -3.4667 3.5351 4.1242

JOB |

Energies

Energy Value Units
SCF Done: -912.109384904 Eh
Zero-point correction 0.302340 Eh
Thermal correction to Energy 0.321278 Eh
Thermal correction to Enthalpy 0.322222 Eh
Thermal correction to Gibbs Free Energy 0.253368 Eh
Sum of electronic and zero-point Energies -911.807045 Eh
Sum of electronic and thermal Energies -911.788107 Eh
Sum of electronic and thermal Enthalpies -911.787163 Eh
Sum of electronic and thermal Free Energies -911.856017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4256 -0.7037 1.5348 1.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6421 -127.3432 -128.4710 -4.3555 -2.8838 -5.1034

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