GENERAL INFO

Title: 000261625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169067
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: -997.533359803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 -3.0285 -0.3780 3.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9147 -148.4146 -124.5529 8.3834 1.7456 -4.3056

JOB |

Energies

Energy Value Units
SCF Done: -997.533365612 Eh
Zero-point correction 0.340063 Eh
Thermal correction to Energy 0.360284 Eh
Thermal correction to Enthalpy 0.361228 Eh
Thermal correction to Gibbs Free Energy 0.292843 Eh
Sum of electronic and zero-point Energies -997.193303 Eh
Sum of electronic and thermal Energies -997.173082 Eh
Sum of electronic and thermal Enthalpies -997.172138 Eh
Sum of electronic and thermal Free Energies -997.240522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5982 -3.0475 0.0164 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7270 -149.3929 -123.8776 -8.4721 0.7399 1.3654

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