GENERAL INFO

Title: 000043840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1381.78104128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6875 -1.0990 -0.2540 2.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0044 -123.3127 -135.6684 7.0139 0.0891 -4.5722

JOB |

Energies

Energy Value Units
SCF Done: -1381.78105935 Eh
Zero-point correction 0.324607 Eh
Thermal correction to Energy 0.346432 Eh
Thermal correction to Enthalpy 0.347376 Eh
Thermal correction to Gibbs Free Energy 0.270427 Eh
Sum of electronic and zero-point Energies -1381.456453 Eh
Sum of electronic and thermal Energies -1381.434628 Eh
Sum of electronic and thermal Enthalpies -1381.433684 Eh
Sum of electronic and thermal Free Energies -1381.510632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6994 1.0553 -0.3090 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1963 -123.3273 -135.2462 5.9389 -0.2599 5.2684

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