GENERAL INFO

Title: 000051863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34254
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: -880.951143643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2749 2.0926 0.3545 4.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0782 -107.6404 -110.1085 -17.4764 5.5597 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -880.951171997 Eh
Zero-point correction 0.276925 Eh
Thermal correction to Energy 0.295198 Eh
Thermal correction to Enthalpy 0.296142 Eh
Thermal correction to Gibbs Free Energy 0.229497 Eh
Sum of electronic and zero-point Energies -880.674247 Eh
Sum of electronic and thermal Energies -880.655974 Eh
Sum of electronic and thermal Enthalpies -880.655030 Eh
Sum of electronic and thermal Free Energies -880.721675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3515 -1.6876 0.9959 4.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5677 -110.5002 -110.4580 -17.5706 -2.4401 -1.8023

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