GENERAL INFO

Title: 000251528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31ClO2
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: -1465.90474181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2091 -1.7003 0.6155 1.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2203 -148.6631 -157.0667 5.2591 -1.2782 0.3404

JOB |

Energies

Energy Value Units
SCF Done: -1465.90467434 Eh
Zero-point correction 0.479053 Eh
Thermal correction to Energy 0.504609 Eh
Thermal correction to Enthalpy 0.505553 Eh
Thermal correction to Gibbs Free Energy 0.425187 Eh
Sum of electronic and zero-point Energies -1465.425622 Eh
Sum of electronic and thermal Energies -1465.400065 Eh
Sum of electronic and thermal Enthalpies -1465.399121 Eh
Sum of electronic and thermal Free Energies -1465.479487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1281 1.6832 -0.6816 1.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5339 -152.7977 -153.0128 3.4303 -2.9866 -4.2449

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