GENERAL INFO

Title: 000148269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 O 2
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: -1270.88104882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5035 -3.2386 -1.8021 3.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4011 -116.1193 -131.9742 1.8801 9.0909 -5.2706

JOB |

Energies

Energy Value Units
SCF Done: -1270.88099717 Eh
Zero-point correction 0.356523 Eh
Thermal correction to Energy 0.378811 Eh
Thermal correction to Enthalpy 0.379755 Eh
Thermal correction to Gibbs Free Energy 0.300356 Eh
Sum of electronic and zero-point Energies -1270.524475 Eh
Sum of electronic and thermal Energies -1270.502186 Eh
Sum of electronic and thermal Enthalpies -1270.501242 Eh
Sum of electronic and thermal Free Energies -1270.580641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6155 2.9837 -2.1168 3.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4052 -114.9344 -132.7860 3.2724 -9.7401 3.6741

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