GENERAL INFO

Title: 000105772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86623
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: -958.252172966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1718 0.8598 1.2742 2.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6363 -100.0948 -124.6450 -15.5717 7.9380 1.7549

JOB |

Energies

Energy Value Units
SCF Done: -958.252127878 Eh
Zero-point correction 0.311068 Eh
Thermal correction to Energy 0.329888 Eh
Thermal correction to Enthalpy 0.330832 Eh
Thermal correction to Gibbs Free Energy 0.259205 Eh
Sum of electronic and zero-point Energies -957.941060 Eh
Sum of electronic and thermal Energies -957.922240 Eh
Sum of electronic and thermal Enthalpies -957.921296 Eh
Sum of electronic and thermal Free Energies -957.992922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1209 -0.9805 -1.2729 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8263 -98.4135 -124.4897 13.8779 -7.8172 1.3908

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