GENERAL INFO

Title: 000175727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1267.56098949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0780 -1.3240 -0.0016 6.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9119 -118.4374 -124.6875 10.2792 0.0006 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1267.56097630 Eh
Zero-point correction 0.307732 Eh
Thermal correction to Energy 0.323558 Eh
Thermal correction to Enthalpy 0.324502 Eh
Thermal correction to Gibbs Free Energy 0.266067 Eh
Sum of electronic and zero-point Energies -1267.253245 Eh
Sum of electronic and thermal Energies -1267.237418 Eh
Sum of electronic and thermal Enthalpies -1267.236474 Eh
Sum of electronic and thermal Free Energies -1267.294909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1531 0.9129 -0.0001 6.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5478 -116.7563 -124.6875 -9.8989 0.0004 -0.0006

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