GENERAL INFO

Title: 000272024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O5
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: -956.047445927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7921 -1.7551 -9.0146 9.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8455 -115.7976 -120.3673 12.3461 0.4317 -5.8884

JOB |

Energies

Energy Value Units
SCF Done: -956.047403323 Eh
Zero-point correction 0.279914 Eh
Thermal correction to Energy 0.297433 Eh
Thermal correction to Enthalpy 0.298377 Eh
Thermal correction to Gibbs Free Energy 0.235105 Eh
Sum of electronic and zero-point Energies -955.767490 Eh
Sum of electronic and thermal Energies -955.749970 Eh
Sum of electronic and thermal Enthalpies -955.749026 Eh
Sum of electronic and thermal Free Energies -955.812299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 1.1582 -9.1224 9.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5692 -115.3074 -121.6533 12.4261 -1.5503 5.8360

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