GENERAL INFO

Title: 000162988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -804.846206634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4301 -1.9101 -3.0166 3.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6555 -91.5831 -104.8374 -7.8706 -0.1611 -1.5655

JOB |

Energies

Energy Value Units
SCF Done: -804.846220591 Eh
Zero-point correction 0.265158 Eh
Thermal correction to Energy 0.282234 Eh
Thermal correction to Enthalpy 0.283178 Eh
Thermal correction to Gibbs Free Energy 0.218660 Eh
Sum of electronic and zero-point Energies -804.581062 Eh
Sum of electronic and thermal Energies -804.563986 Eh
Sum of electronic and thermal Enthalpies -804.563042 Eh
Sum of electronic and thermal Free Energies -804.627561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4677 -1.7784 3.0785 3.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8484 -90.9680 -105.3504 8.0008 -0.2979 1.0349

Report data Creative Commons License
This HTML file Creative Commons License