GENERAL INFO

Title: 000037206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -944.613760923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3022 -1.5829 -0.1152 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1360 -69.1110 -73.1474 -1.3712 3.9149 -4.2299

JOB |

Energies

Energy Value Units
SCF Done: -944.613782193 Eh
Zero-point correction 0.295819 Eh
Thermal correction to Energy 0.311286 Eh
Thermal correction to Enthalpy 0.312230 Eh
Thermal correction to Gibbs Free Energy 0.253423 Eh
Sum of electronic and zero-point Energies -944.317964 Eh
Sum of electronic and thermal Energies -944.302497 Eh
Sum of electronic and thermal Enthalpies -944.301552 Eh
Sum of electronic and thermal Free Energies -944.360359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6798 -1.0102 1.1794 4.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3965 -66.4038 -75.3282 3.5526 2.1953 -2.0320

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