GENERAL INFO

Title: 000247957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O4
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: -997.524391071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9052 -2.3361 -3.3250 4.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7434 -125.7005 -132.1087 7.2979 -0.2375 5.3415

JOB |

Energies

Energy Value Units
SCF Done: -997.524376718 Eh
Zero-point correction 0.336978 Eh
Thermal correction to Energy 0.358864 Eh
Thermal correction to Enthalpy 0.359809 Eh
Thermal correction to Gibbs Free Energy 0.283686 Eh
Sum of electronic and zero-point Energies -997.187398 Eh
Sum of electronic and thermal Energies -997.165512 Eh
Sum of electronic and thermal Enthalpies -997.164568 Eh
Sum of electronic and thermal Free Energies -997.240690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9203 2.3826 3.2876 4.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9446 -125.3584 -132.3207 -7.5020 -0.0524 5.3639

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