GENERAL INFO

Title: 000249873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14ClNO
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: -864.502892013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1958 -2.9556 -3.2428 4.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8804 -74.1313 -68.9916 -4.8380 -1.0309 -4.3319

JOB |

Energies

Energy Value Units
SCF Done: -864.502881550 Eh
Zero-point correction 0.201859 Eh
Thermal correction to Energy 0.214178 Eh
Thermal correction to Enthalpy 0.215122 Eh
Thermal correction to Gibbs Free Energy 0.161970 Eh
Sum of electronic and zero-point Energies -864.301022 Eh
Sum of electronic and thermal Energies -864.288704 Eh
Sum of electronic and thermal Enthalpies -864.287759 Eh
Sum of electronic and thermal Free Energies -864.340911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2702 4.1973 -1.7285 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4977 -76.2785 -67.0808 -1.6259 -0.4406 -0.2027

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