GENERAL INFO

Title: 000050844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.86623130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1302 -0.0088 2.7894 4.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9855 -93.5215 -106.9957 3.3553 5.7563 2.8672

JOB |

Energies

Energy Value Units
SCF Done: -1135.86630176 Eh
Zero-point correction 0.334172 Eh
Thermal correction to Energy 0.351713 Eh
Thermal correction to Enthalpy 0.352657 Eh
Thermal correction to Gibbs Free Energy 0.288225 Eh
Sum of electronic and zero-point Energies -1135.532130 Eh
Sum of electronic and thermal Energies -1135.514589 Eh
Sum of electronic and thermal Enthalpies -1135.513644 Eh
Sum of electronic and thermal Free Energies -1135.578076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3473 1.2726 3.0063 3.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9737 -92.2472 -106.8516 5.0499 4.6805 0.0734

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