GENERAL INFO

Title: 000179187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -922.390418267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2222 0.3960 -0.0956 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2197 -115.1383 -124.1434 1.1259 -2.7891 -0.2300

JOB |

Energies

Energy Value Units
SCF Done: -922.390363423 Eh
Zero-point correction 0.332418 Eh
Thermal correction to Energy 0.352103 Eh
Thermal correction to Enthalpy 0.353047 Eh
Thermal correction to Gibbs Free Energy 0.282142 Eh
Sum of electronic and zero-point Energies -922.057945 Eh
Sum of electronic and thermal Energies -922.038261 Eh
Sum of electronic and thermal Enthalpies -922.037317 Eh
Sum of electronic and thermal Free Energies -922.108222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2156 -0.4526 -0.0325 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5990 -115.5237 -123.6462 0.9175 3.6324 1.4528

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