GENERAL INFO

Title: 000209672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 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: -1021.32057218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9815 0.0966 -0.7946 3.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1486 -100.3399 -95.1626 -3.8031 -0.5816 -5.9123

JOB |

Energies

Energy Value Units
SCF Done: -1021.32057544 Eh
Zero-point correction 0.299375 Eh
Thermal correction to Energy 0.316504 Eh
Thermal correction to Enthalpy 0.317448 Eh
Thermal correction to Gibbs Free Energy 0.252724 Eh
Sum of electronic and zero-point Energies -1021.021201 Eh
Sum of electronic and thermal Energies -1021.004071 Eh
Sum of electronic and thermal Enthalpies -1021.003127 Eh
Sum of electronic and thermal Free Energies -1021.067852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9827 -0.2464 0.7576 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1077 -103.1945 -92.1136 3.3812 0.2159 3.2693

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