GENERAL INFO

Title: 000053137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 Cl 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -866.090052927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9396 -0.7739 0.4546 6.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5169 -64.0327 -63.8952 -4.1163 -0.7135 -4.1042

JOB |

Energies

Energy Value Units
SCF Done: -866.090049872 Eh
Zero-point correction 0.239546 Eh
Thermal correction to Energy 0.252564 Eh
Thermal correction to Enthalpy 0.253509 Eh
Thermal correction to Gibbs Free Energy 0.199039 Eh
Sum of electronic and zero-point Energies -865.850504 Eh
Sum of electronic and thermal Energies -865.837485 Eh
Sum of electronic and thermal Enthalpies -865.836541 Eh
Sum of electronic and thermal Free Energies -865.891011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8091 0.5518 -0.4080 6.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3462 -66.2858 -61.2563 5.8306 0.1821 -2.6318

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