GENERAL INFO

Title: 000157127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95185
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: -958.228148118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3068 -0.6959 -0.5847 0.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7521 -107.2765 -122.4989 6.7511 -8.0500 -6.6553

JOB |

Energies

Energy Value Units
SCF Done: -958.228187134 Eh
Zero-point correction 0.310601 Eh
Thermal correction to Energy 0.330485 Eh
Thermal correction to Enthalpy 0.331429 Eh
Thermal correction to Gibbs Free Energy 0.261087 Eh
Sum of electronic and zero-point Energies -957.917586 Eh
Sum of electronic and thermal Energies -957.897702 Eh
Sum of electronic and thermal Enthalpies -957.896758 Eh
Sum of electronic and thermal Free Energies -957.967100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4440 0.5160 -0.6760 0.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9240 -108.9270 -123.9710 7.8873 8.1207 2.8278

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