GENERAL INFO

Title: 000299918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187719
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: -1034.56755066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2722 -3.8303 -4.2695 6.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6812 -150.6648 -129.7810 -1.1227 0.4722 2.5944

JOB |

Energies

Energy Value Units
SCF Done: -1034.56758550 Eh
Zero-point correction 0.334133 Eh
Thermal correction to Energy 0.356293 Eh
Thermal correction to Enthalpy 0.357237 Eh
Thermal correction to Gibbs Free Energy 0.281324 Eh
Sum of electronic and zero-point Energies -1034.233453 Eh
Sum of electronic and thermal Energies -1034.211293 Eh
Sum of electronic and thermal Enthalpies -1034.210348 Eh
Sum of electronic and thermal Free Energies -1034.286261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7508 -3.8814 -4.4624 6.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4747 -150.5193 -129.5743 -4.0307 0.7341 1.3869

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