GENERAL INFO

Title: 000247582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149885
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: -922.397833596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3421 -2.0473 0.6104 3.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1937 -112.8023 -125.9964 6.0584 3.1531 -3.9017

JOB |

Energies

Energy Value Units
SCF Done: -922.397827158 Eh
Zero-point correction 0.336170 Eh
Thermal correction to Energy 0.355533 Eh
Thermal correction to Enthalpy 0.356477 Eh
Thermal correction to Gibbs Free Energy 0.287956 Eh
Sum of electronic and zero-point Energies -922.061657 Eh
Sum of electronic and thermal Energies -922.042294 Eh
Sum of electronic and thermal Enthalpies -922.041350 Eh
Sum of electronic and thermal Free Energies -922.109871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3509 -2.0594 -0.5311 3.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7431 -112.6865 -126.3139 -6.0102 3.2612 3.3920

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