GENERAL INFO

Title: 000194150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 O 3
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: -1499.51257333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4820 -0.4234 0.8462 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3740 -145.6958 -149.7082 -7.7393 -2.9435 7.9395

JOB |

Energies

Energy Value Units
SCF Done: -1499.51252945 Eh
Zero-point correction 0.408212 Eh
Thermal correction to Energy 0.433071 Eh
Thermal correction to Enthalpy 0.434015 Eh
Thermal correction to Gibbs Free Energy 0.350427 Eh
Sum of electronic and zero-point Energies -1499.104317 Eh
Sum of electronic and thermal Energies -1499.079459 Eh
Sum of electronic and thermal Enthalpies -1499.078515 Eh
Sum of electronic and thermal Free Energies -1499.162103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2999 1.5605 -0.2569 4.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6446 -152.9102 -148.5131 11.5964 7.2404 5.9583

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