GENERAL INFO

Title: 000152162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 O 5
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: -1411.92186607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5974 1.2319 -3.8327 5.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5577 -137.4324 -123.4511 3.0436 -14.7429 -12.4639

JOB |

Energies

Energy Value Units
SCF Done: -1411.92183299 Eh
Zero-point correction 0.289494 Eh
Thermal correction to Energy 0.309682 Eh
Thermal correction to Enthalpy 0.310627 Eh
Thermal correction to Gibbs Free Energy 0.238473 Eh
Sum of electronic and zero-point Energies -1411.632339 Eh
Sum of electronic and thermal Energies -1411.612151 Eh
Sum of electronic and thermal Enthalpies -1411.611206 Eh
Sum of electronic and thermal Free Energies -1411.683359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5581 -1.6253 3.7207 5.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5397 -138.5710 -123.3605 -5.2673 13.5350 -12.6218

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