GENERAL INFO

Title: 000051864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 4
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: -958.236905973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0017 7.0289 -0.8679 8.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4100 -103.9363 -123.6271 -1.4507 -1.6119 -7.1676

JOB |

Energies

Energy Value Units
SCF Done: -958.236882929 Eh
Zero-point correction 0.308204 Eh
Thermal correction to Energy 0.329119 Eh
Thermal correction to Enthalpy 0.330063 Eh
Thermal correction to Gibbs Free Energy 0.255139 Eh
Sum of electronic and zero-point Energies -957.928679 Eh
Sum of electronic and thermal Energies -957.907764 Eh
Sum of electronic and thermal Enthalpies -957.906820 Eh
Sum of electronic and thermal Free Energies -957.981744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0857 -7.0119 0.5549 8.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4007 -101.6078 -125.4251 -1.3392 3.3717 0.1495

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