GENERAL INFO

Title: 000251041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155375
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: -1034.58277713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1930 1.1862 6.0367 6.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3678 -130.8944 -138.9991 -2.1517 -15.1393 -9.0190

JOB |

Energies

Energy Value Units
SCF Done: -1034.58277617 Eh
Zero-point correction 0.335910 Eh
Thermal correction to Energy 0.357749 Eh
Thermal correction to Enthalpy 0.358694 Eh
Thermal correction to Gibbs Free Energy 0.283118 Eh
Sum of electronic and zero-point Energies -1034.246866 Eh
Sum of electronic and thermal Energies -1034.225027 Eh
Sum of electronic and thermal Enthalpies -1034.224083 Eh
Sum of electronic and thermal Free Energies -1034.299658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2174 1.6070 -5.9293 6.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4526 -130.6906 -139.3168 4.5706 -14.7217 7.7229

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