GENERAL INFO

Title: 000033179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22013
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: -958.283828290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 6.8169 -2.7478 7.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7785 -129.3511 -115.9790 -7.2588 2.6251 -2.7079

JOB |

Energies

Energy Value Units
SCF Done: -958.283854801 Eh
Zero-point correction 0.309757 Eh
Thermal correction to Energy 0.329739 Eh
Thermal correction to Enthalpy 0.330683 Eh
Thermal correction to Gibbs Free Energy 0.259408 Eh
Sum of electronic and zero-point Energies -957.974098 Eh
Sum of electronic and thermal Energies -957.954116 Eh
Sum of electronic and thermal Enthalpies -957.953172 Eh
Sum of electronic and thermal Free Energies -958.024447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0757 -7.3382 -0.2209 7.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3305 -125.0700 -120.1437 9.2881 0.4264 -7.3889

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