GENERAL INFO

Title: 000233855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28ClNO
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: -1367.63585055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9055 0.9993 0.3678 2.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3610 -156.1203 -140.0379 6.2654 -1.7965 1.7226

JOB |

Energies

Energy Value Units
SCF Done: -1367.63584918 Eh
Zero-point correction 0.439262 Eh
Thermal correction to Energy 0.460665 Eh
Thermal correction to Enthalpy 0.461609 Eh
Thermal correction to Gibbs Free Energy 0.387541 Eh
Sum of electronic and zero-point Energies -1367.196588 Eh
Sum of electronic and thermal Energies -1367.175185 Eh
Sum of electronic and thermal Enthalpies -1367.174240 Eh
Sum of electronic and thermal Free Energies -1367.248308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0959 -0.4777 0.3778 2.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6753 -147.7151 -142.6814 5.6587 4.2056 -4.7463

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