GENERAL INFO

Title: 000237443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.211223952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9974 2.7410 -2.3141 4.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9537 -119.5329 -126.5518 -3.4122 -6.5428 -2.4579

JOB |

Energies

Energy Value Units
SCF Done: -920.211125940 Eh
Zero-point correction 0.304686 Eh
Thermal correction to Energy 0.322873 Eh
Thermal correction to Enthalpy 0.323817 Eh
Thermal correction to Gibbs Free Energy 0.257419 Eh
Sum of electronic and zero-point Energies -919.906440 Eh
Sum of electronic and thermal Energies -919.888253 Eh
Sum of electronic and thermal Enthalpies -919.887309 Eh
Sum of electronic and thermal Free Energies -919.953707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 -3.4207 -1.0339 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3447 -122.0259 -123.4622 -1.9922 3.7640 5.6283

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