GENERAL INFO

Title: 000235195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4
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: -880.959796263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2534 3.3742 -2.1400 6.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6094 -100.5880 -114.4302 -5.6803 -4.8832 5.3582

JOB |

Energies

Energy Value Units
SCF Done: -880.959770194 Eh
Zero-point correction 0.274833 Eh
Thermal correction to Energy 0.293330 Eh
Thermal correction to Enthalpy 0.294275 Eh
Thermal correction to Gibbs Free Energy 0.227512 Eh
Sum of electronic and zero-point Energies -880.684937 Eh
Sum of electronic and thermal Energies -880.666440 Eh
Sum of electronic and thermal Enthalpies -880.665496 Eh
Sum of electronic and thermal Free Energies -880.732258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3665 -3.3509 1.8806 6.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1117 -100.3733 -115.4151 6.3106 5.8290 5.0445

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