GENERAL INFO

Title: 000291749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClN
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: -1018.89998832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3026 -0.1958 -2.3698 3.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5399 -96.2371 -92.7512 0.4781 -0.1640 -0.1248

JOB |

Energies

Energy Value Units
SCF Done: -1018.89999800 Eh
Zero-point correction 0.258379 Eh
Thermal correction to Energy 0.271887 Eh
Thermal correction to Enthalpy 0.272831 Eh
Thermal correction to Gibbs Free Energy 0.217188 Eh
Sum of electronic and zero-point Energies -1018.641619 Eh
Sum of electronic and thermal Energies -1018.628111 Eh
Sum of electronic and thermal Enthalpies -1018.627167 Eh
Sum of electronic and thermal Free Energies -1018.682810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3105 2.2696 -0.6835 3.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0544 -93.0689 -95.7266 -0.9144 0.5305 -1.2419

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