GENERAL INFO

Title: 000200402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1534.87674844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7852 -0.1399 -1.3499 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3093 -151.8482 -166.6766 5.4289 -8.0309 0.9342

JOB |

Energies

Energy Value Units
SCF Done: -1534.87668962 Eh
Zero-point correction 0.439261 Eh
Thermal correction to Energy 0.465042 Eh
Thermal correction to Enthalpy 0.465986 Eh
Thermal correction to Gibbs Free Energy 0.378279 Eh
Sum of electronic and zero-point Energies -1534.437428 Eh
Sum of electronic and thermal Energies -1534.411648 Eh
Sum of electronic and thermal Enthalpies -1534.410704 Eh
Sum of electronic and thermal Free Energies -1534.498410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7839 -0.0169 1.3591 2.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9920 -151.8084 -166.5494 -4.5946 -8.1745 -1.6889

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