GENERAL INFO

Title: 000298880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.986771591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5441 -1.4555 -3.4622 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8676 -98.2298 -110.1042 1.0308 -5.0225 -2.0730

JOB |

Energies

Energy Value Units
SCF Done: -768.986757991 Eh
Zero-point correction 0.286049 Eh
Thermal correction to Energy 0.305011 Eh
Thermal correction to Enthalpy 0.305955 Eh
Thermal correction to Gibbs Free Energy 0.235042 Eh
Sum of electronic and zero-point Energies -768.700709 Eh
Sum of electronic and thermal Energies -768.681747 Eh
Sum of electronic and thermal Enthalpies -768.680803 Eh
Sum of electronic and thermal Free Energies -768.751716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5282 -1.6769 -3.3677 4.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7379 -98.2688 -110.0426 1.3831 -4.9642 -2.7840

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