GENERAL INFO

Title: 000287657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.406649823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3074 -1.9670 0.8926 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7822 -118.4750 -120.6674 5.1959 -12.1094 -6.5841

JOB |

Energies

Energy Value Units
SCF Done: -922.406651833 Eh
Zero-point correction 0.335445 Eh
Thermal correction to Energy 0.354336 Eh
Thermal correction to Enthalpy 0.355280 Eh
Thermal correction to Gibbs Free Energy 0.287871 Eh
Sum of electronic and zero-point Energies -922.071207 Eh
Sum of electronic and thermal Energies -922.052316 Eh
Sum of electronic and thermal Enthalpies -922.051372 Eh
Sum of electronic and thermal Free Energies -922.118780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3118 -1.9352 -0.9532 2.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4239 -119.0816 -120.4085 -4.9345 -12.2926 6.5094

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