GENERAL INFO

Title: 000056434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 O 4
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: -1373.62791591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0068 -2.2399 0.0505 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1154 -125.3494 -125.6269 -23.3277 -6.0456 -0.5615

JOB |

Energies

Energy Value Units
SCF Done: -1373.62790924 Eh
Zero-point correction 0.265621 Eh
Thermal correction to Energy 0.286241 Eh
Thermal correction to Enthalpy 0.287185 Eh
Thermal correction to Gibbs Free Energy 0.210411 Eh
Sum of electronic and zero-point Energies -1373.362288 Eh
Sum of electronic and thermal Energies -1373.341669 Eh
Sum of electronic and thermal Enthalpies -1373.340724 Eh
Sum of electronic and thermal Free Energies -1373.417498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0605 1.4578 -1.6353 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2333 -128.2553 -124.8696 21.2001 -12.1018 0.2327

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