GENERAL INFO

Title: 000036930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1228.85700320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3502 -1.4312 0.4221 4.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0451 -124.0810 -129.1073 -5.3015 1.0308 -0.4840

JOB |

Energies

Energy Value Units
SCF Done: -1228.85695397 Eh
Zero-point correction 0.341977 Eh
Thermal correction to Energy 0.361195 Eh
Thermal correction to Enthalpy 0.362139 Eh
Thermal correction to Gibbs Free Energy 0.293082 Eh
Sum of electronic and zero-point Energies -1228.514977 Eh
Sum of electronic and thermal Energies -1228.495759 Eh
Sum of electronic and thermal Enthalpies -1228.494815 Eh
Sum of electronic and thermal Free Energies -1228.563871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9779 3.4752 -0.4547 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8081 -120.7837 -129.1103 2.4240 -0.6557 -0.8184

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