GENERAL INFO

Title: 000066514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39386
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: -804.872195435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3852 -2.1695 2.2583 3.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5273 -93.9003 -100.6284 1.2655 -1.5631 0.2910

JOB |

Energies

Energy Value Units
SCF Done: -804.872186683 Eh
Zero-point correction 0.264016 Eh
Thermal correction to Energy 0.282007 Eh
Thermal correction to Enthalpy 0.282951 Eh
Thermal correction to Gibbs Free Energy 0.214650 Eh
Sum of electronic and zero-point Energies -804.608171 Eh
Sum of electronic and thermal Energies -804.590180 Eh
Sum of electronic and thermal Enthalpies -804.589236 Eh
Sum of electronic and thermal Free Energies -804.657537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 2.2186 -1.9267 3.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9398 -93.9526 -100.0968 2.4812 0.9810 1.5083

Report data Creative Commons License
This HTML file Creative Commons License