GENERAL INFO

Title: 000208682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 Cl 1 N 2 O 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: -1384.87084737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7099 1.1363 3.3453 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8954 -146.5606 -151.3731 -7.7221 10.1076 0.9036

JOB |

Energies

Energy Value Units
SCF Done: -1384.87074560 Eh
Zero-point correction 0.444735 Eh
Thermal correction to Energy 0.468603 Eh
Thermal correction to Enthalpy 0.469547 Eh
Thermal correction to Gibbs Free Energy 0.390122 Eh
Sum of electronic and zero-point Energies -1384.426011 Eh
Sum of electronic and thermal Energies -1384.402142 Eh
Sum of electronic and thermal Enthalpies -1384.401198 Eh
Sum of electronic and thermal Free Energies -1384.480623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7557 -0.1841 -3.4783 5.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9385 -146.7412 -150.6984 10.1662 -8.3274 2.1286

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