GENERAL INFO

Title: 000181514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -956.079877523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5948 10.3900 1.0797 10.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1198 -121.9371 -121.4497 -0.5971 -6.2282 -0.4057

JOB |

Energies

Energy Value Units
SCF Done: -956.079882921 Eh
Zero-point correction 0.279487 Eh
Thermal correction to Energy 0.298713 Eh
Thermal correction to Enthalpy 0.299657 Eh
Thermal correction to Gibbs Free Energy 0.231962 Eh
Sum of electronic and zero-point Energies -955.800396 Eh
Sum of electronic and thermal Energies -955.781170 Eh
Sum of electronic and thermal Enthalpies -955.780226 Eh
Sum of electronic and thermal Free Energies -955.847921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6439 10.2872 1.7691 10.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7314 -120.4038 -122.3186 -1.8345 -5.2445 -0.1259

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