GENERAL INFO

Title: 000034691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -735.334484277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5984 -2.3384 0.8339 2.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8599 -61.4623 -58.1605 -6.4609 2.0189 0.2251

JOB |

Energies

Energy Value Units
SCF Done: -735.334436881 Eh
Zero-point correction 0.204313 Eh
Thermal correction to Energy 0.215333 Eh
Thermal correction to Enthalpy 0.216278 Eh
Thermal correction to Gibbs Free Energy 0.166404 Eh
Sum of electronic and zero-point Energies -735.130124 Eh
Sum of electronic and thermal Energies -735.119104 Eh
Sum of electronic and thermal Enthalpies -735.118159 Eh
Sum of electronic and thermal Free Energies -735.168032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7666 2.3705 0.5596 2.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3392 -59.8222 -58.0619 -5.8082 -1.0285 0.5269

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