GENERAL INFO

Title: 000286508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O5
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: -1034.62116232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3485 0.3966 -2.0181 2.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1094 -120.7289 -130.1450 -0.0473 -8.5467 -4.2729

JOB |

Energies

Energy Value Units
SCF Done: -1034.62120013 Eh
Zero-point correction 0.335407 Eh
Thermal correction to Energy 0.357736 Eh
Thermal correction to Enthalpy 0.358680 Eh
Thermal correction to Gibbs Free Energy 0.282609 Eh
Sum of electronic and zero-point Energies -1034.285793 Eh
Sum of electronic and thermal Energies -1034.263464 Eh
Sum of electronic and thermal Enthalpies -1034.262520 Eh
Sum of electronic and thermal Free Energies -1034.338591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4025 -0.8896 -1.8440 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6824 -119.3223 -132.1623 2.0497 7.8807 1.1865

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