GENERAL INFO

Title: 000223018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O4
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: -882.146950202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8156 -1.7204 -0.1192 2.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9881 -102.7989 -109.1519 3.9433 -2.8826 -3.7049

JOB |

Energies

Energy Value Units
SCF Done: -882.146955332 Eh
Zero-point correction 0.296565 Eh
Thermal correction to Energy 0.316612 Eh
Thermal correction to Enthalpy 0.317556 Eh
Thermal correction to Gibbs Free Energy 0.247659 Eh
Sum of electronic and zero-point Energies -881.850391 Eh
Sum of electronic and thermal Energies -881.830344 Eh
Sum of electronic and thermal Enthalpies -881.829399 Eh
Sum of electronic and thermal Free Energies -881.899296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7997 -1.7146 0.2991 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9470 -102.6089 -109.7587 -4.4153 -2.5709 3.0409

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