GENERAL INFO

Title: 000068477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 4
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: -880.980670163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2124 1.7398 1.2613 2.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7848 -121.0883 -113.0981 -0.5596 4.1520 -4.7994

JOB |

Energies

Energy Value Units
SCF Done: -880.980602290 Eh
Zero-point correction 0.274119 Eh
Thermal correction to Energy 0.292708 Eh
Thermal correction to Enthalpy 0.293653 Eh
Thermal correction to Gibbs Free Energy 0.226634 Eh
Sum of electronic and zero-point Energies -880.706483 Eh
Sum of electronic and thermal Energies -880.687894 Eh
Sum of electronic and thermal Enthalpies -880.686950 Eh
Sum of electronic and thermal Free Energies -880.753968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1957 1.9125 1.0022 2.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6330 -122.1751 -111.8195 0.4965 4.4889 -3.3777

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