GENERAL INFO

Title: 000273409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O5
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: -1033.41562730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 2.5337 -3.2800 4.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6265 -126.4913 -129.0811 -5.2629 -1.1783 1.1313

JOB |

Energies

Energy Value Units
SCF Done: -1033.41563487 Eh
Zero-point correction 0.313350 Eh
Thermal correction to Energy 0.335141 Eh
Thermal correction to Enthalpy 0.336085 Eh
Thermal correction to Gibbs Free Energy 0.261805 Eh
Sum of electronic and zero-point Energies -1033.102285 Eh
Sum of electronic and thermal Energies -1033.080494 Eh
Sum of electronic and thermal Enthalpies -1033.079550 Eh
Sum of electronic and thermal Free Energies -1033.153830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3832 4.0415 1.0726 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3109 -130.4070 -127.0071 -0.7310 -3.1559 0.5195

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