GENERAL INFO

Title: 000240505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4
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: -958.301546004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 -1.1549 2.2198 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1007 -110.8106 -118.7628 5.7816 5.7908 4.2833

JOB |

Energies

Energy Value Units
SCF Done: -958.301540691 Eh
Zero-point correction 0.310749 Eh
Thermal correction to Energy 0.331182 Eh
Thermal correction to Enthalpy 0.332126 Eh
Thermal correction to Gibbs Free Energy 0.257621 Eh
Sum of electronic and zero-point Energies -957.990792 Eh
Sum of electronic and thermal Energies -957.970359 Eh
Sum of electronic and thermal Enthalpies -957.969415 Eh
Sum of electronic and thermal Free Energies -958.043919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1178 1.1640 -2.3651 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8615 -116.3228 -118.7583 -1.9241 -6.6277 -0.5154

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