GENERAL INFO

Title: 000121285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 O 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: -1302.98363408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8195 1.8543 0.3511 2.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2302 -117.1627 -134.8150 0.6630 2.6547 3.0294

JOB |

Energies

Energy Value Units
SCF Done: -1302.98355988 Eh
Zero-point correction 0.335487 Eh
Thermal correction to Energy 0.355388 Eh
Thermal correction to Enthalpy 0.356332 Eh
Thermal correction to Gibbs Free Energy 0.285558 Eh
Sum of electronic and zero-point Energies -1302.648073 Eh
Sum of electronic and thermal Energies -1302.628172 Eh
Sum of electronic and thermal Enthalpies -1302.627228 Eh
Sum of electronic and thermal Free Energies -1302.698002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7892 1.8231 -0.5346 2.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2052 -117.5932 -133.9605 0.1453 3.1665 -4.7387

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