GENERAL INFO

Title: 000252374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31ClO3
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: -1541.15357388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0518 -1.1257 -0.3061 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2084 -160.3892 -163.6425 10.2906 -23.8164 5.1647

JOB |

Energies

Energy Value Units
SCF Done: -1541.15348254 Eh
Zero-point correction 0.485025 Eh
Thermal correction to Energy 0.510724 Eh
Thermal correction to Enthalpy 0.511668 Eh
Thermal correction to Gibbs Free Energy 0.431167 Eh
Sum of electronic and zero-point Energies -1540.668457 Eh
Sum of electronic and thermal Energies -1540.642758 Eh
Sum of electronic and thermal Enthalpies -1540.641814 Eh
Sum of electronic and thermal Free Energies -1540.722316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0465 -1.1029 -0.4149 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9984 -161.4002 -162.8084 13.1252 -22.8194 5.7364

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