GENERAL INFO

Title: 000101883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 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: -723.574529624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 0.3667 0.3145 0.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4643 -45.8137 -44.3513 2.3448 1.4341 -4.5583

JOB |

Energies

Energy Value Units
SCF Done: -723.574510294 Eh
Zero-point correction 0.080429 Eh
Thermal correction to Energy 0.087563 Eh
Thermal correction to Enthalpy 0.088508 Eh
Thermal correction to Gibbs Free Energy 0.048369 Eh
Sum of electronic and zero-point Energies -723.494081 Eh
Sum of electronic and thermal Energies -723.486947 Eh
Sum of electronic and thermal Enthalpies -723.486003 Eh
Sum of electronic and thermal Free Energies -723.526141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0413 -0.4962 -0.0338 0.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2664 -47.4806 -40.2870 5.0453 0.2543 0.3853

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