GENERAL INFO

Title: 000275737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClNO
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: -902.648442672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5180 -5.4509 -1.3274 5.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9505 -79.1268 -71.5881 -4.4591 -1.2079 -1.6270

JOB |

Energies

Energy Value Units
SCF Done: -902.648502447 Eh
Zero-point correction 0.211716 Eh
Thermal correction to Energy 0.223498 Eh
Thermal correction to Enthalpy 0.224442 Eh
Thermal correction to Gibbs Free Energy 0.172923 Eh
Sum of electronic and zero-point Energies -902.436786 Eh
Sum of electronic and thermal Energies -902.425004 Eh
Sum of electronic and thermal Enthalpies -902.424060 Eh
Sum of electronic and thermal Free Energies -902.475579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6141 5.5516 0.7408 5.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9411 -79.5987 -71.4111 5.0487 0.9723 -1.0742

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