GENERAL INFO

Title: 000162873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2
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: -1075.38969795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8259 0.7898 0.2603 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4031 -100.0772 -101.5461 3.7316 6.3882 -3.5701

JOB |

Energies

Energy Value Units
SCF Done: -1075.38974337 Eh
Zero-point correction 0.297441 Eh
Thermal correction to Energy 0.313145 Eh
Thermal correction to Enthalpy 0.314090 Eh
Thermal correction to Gibbs Free Energy 0.250591 Eh
Sum of electronic and zero-point Energies -1075.092302 Eh
Sum of electronic and thermal Energies -1075.076598 Eh
Sum of electronic and thermal Enthalpies -1075.075654 Eh
Sum of electronic and thermal Free Energies -1075.139152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8480 -0.7380 0.1437 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2963 -100.3100 -100.7511 3.4400 -5.6477 3.3631

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