GENERAL INFO

Title: 000086763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58363
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: -956.048382224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5531 -6.7505 0.4467 7.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4174 -116.6948 -112.1957 8.1656 7.0654 1.6591

JOB |

Energies

Energy Value Units
SCF Done: -956.048359414 Eh
Zero-point correction 0.280883 Eh
Thermal correction to Energy 0.298888 Eh
Thermal correction to Enthalpy 0.299832 Eh
Thermal correction to Gibbs Free Energy 0.235623 Eh
Sum of electronic and zero-point Energies -955.767477 Eh
Sum of electronic and thermal Energies -955.749471 Eh
Sum of electronic and thermal Enthalpies -955.748527 Eh
Sum of electronic and thermal Free Energies -955.812737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5508 -6.7658 -0.0354 7.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1329 -117.5956 -112.2933 7.4125 8.4540 1.2445

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