GENERAL INFO

Title: 000178778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104406
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: -958.219041978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1514 1.8062 1.5819 2.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6489 -110.6367 -113.8495 2.5608 -5.5385 0.2192

JOB |

Energies

Energy Value Units
SCF Done: -958.219095800 Eh
Zero-point correction 0.310285 Eh
Thermal correction to Energy 0.329329 Eh
Thermal correction to Enthalpy 0.330273 Eh
Thermal correction to Gibbs Free Energy 0.262209 Eh
Sum of electronic and zero-point Energies -957.908810 Eh
Sum of electronic and thermal Energies -957.889767 Eh
Sum of electronic and thermal Enthalpies -957.888823 Eh
Sum of electronic and thermal Free Energies -957.956887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5021 0.9252 2.1631 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3348 -113.3935 -112.3894 5.2481 -3.4292 1.4991

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