GENERAL INFO

Title: 000143823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1018.17850547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8478 2.7507 0.6182 3.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2534 -92.3283 -83.9100 1.5292 -6.3776 1.5338

JOB |

Energies

Energy Value Units
SCF Done: -1018.17852484 Eh
Zero-point correction 0.259428 Eh
Thermal correction to Energy 0.276247 Eh
Thermal correction to Enthalpy 0.277191 Eh
Thermal correction to Gibbs Free Energy 0.214237 Eh
Sum of electronic and zero-point Energies -1017.919097 Eh
Sum of electronic and thermal Energies -1017.902278 Eh
Sum of electronic and thermal Enthalpies -1017.901334 Eh
Sum of electronic and thermal Free Energies -1017.964288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1101 2.6007 -0.3783 3.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8375 -91.9022 -84.0143 -2.3324 -5.9086 -2.8696

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