GENERAL INFO

Title: 000093191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 1 N 1 O 2
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: -939.689958991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4376 0.7018 1.8747 2.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3780 -74.8696 -74.0324 13.6531 -1.0563 -2.9960

JOB |

Energies

Energy Value Units
SCF Done: -939.689905305 Eh
Zero-point correction 0.205932 Eh
Thermal correction to Energy 0.220265 Eh
Thermal correction to Enthalpy 0.221210 Eh
Thermal correction to Gibbs Free Energy 0.159980 Eh
Sum of electronic and zero-point Energies -939.483973 Eh
Sum of electronic and thermal Energies -939.469640 Eh
Sum of electronic and thermal Enthalpies -939.468696 Eh
Sum of electronic and thermal Free Energies -939.529925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4960 0.3396 -1.9280 2.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4413 -70.9843 -77.0834 -11.0499 -7.7511 -1.9404

Report data Creative Commons License
This HTML file Creative Commons License