GENERAL INFO

Title: 000009685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -923.584533050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 -2.2279 -1.6138 2.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3438 -110.9710 -125.3129 2.9649 -10.4889 -3.9493

JOB |

Energies

Energy Value Units
SCF Done: -923.584527964 Eh
Zero-point correction 0.360238 Eh
Thermal correction to Energy 0.378926 Eh
Thermal correction to Enthalpy 0.379870 Eh
Thermal correction to Gibbs Free Energy 0.315073 Eh
Sum of electronic and zero-point Energies -923.224290 Eh
Sum of electronic and thermal Energies -923.205602 Eh
Sum of electronic and thermal Enthalpies -923.204658 Eh
Sum of electronic and thermal Free Energies -923.269455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4342 2.1565 1.7114 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3628 -110.6388 -125.5585 -3.2340 10.2270 -3.3268

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