GENERAL INFO

Title: 000157103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 5
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: -1032.22861291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 -2.2429 0.7849 2.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0470 -143.5291 -126.3578 -7.7645 -4.5527 6.3234

JOB |

Energies

Energy Value Units
SCF Done: -1032.22859732 Eh
Zero-point correction 0.290696 Eh
Thermal correction to Energy 0.311584 Eh
Thermal correction to Enthalpy 0.312528 Eh
Thermal correction to Gibbs Free Energy 0.240026 Eh
Sum of electronic and zero-point Energies -1031.937901 Eh
Sum of electronic and thermal Energies -1031.917013 Eh
Sum of electronic and thermal Enthalpies -1031.916069 Eh
Sum of electronic and thermal Free Energies -1031.988571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0379 2.1487 0.9911 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8542 -142.5129 -127.6992 -6.9104 3.3542 -7.5836

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