GENERAL INFO

Title: 000295471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27ClN2O
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: -1307.60491113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8603 -0.1425 -2.7998 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3890 -144.5548 -130.1494 -0.8919 2.1480 -3.1386

JOB |

Energies

Energy Value Units
SCF Done: -1307.60483432 Eh
Zero-point correction 0.410446 Eh
Thermal correction to Energy 0.434842 Eh
Thermal correction to Enthalpy 0.435786 Eh
Thermal correction to Gibbs Free Energy 0.350760 Eh
Sum of electronic and zero-point Energies -1307.194388 Eh
Sum of electronic and thermal Energies -1307.169992 Eh
Sum of electronic and thermal Enthalpies -1307.169048 Eh
Sum of electronic and thermal Free Energies -1307.254075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8164 0.4538 -2.8272 4.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7940 -145.1165 -130.0735 -1.4721 -2.0477 2.5887

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