GENERAL INFO

Title: 000037369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 3
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: -728.508399434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7195 -1.2942 0.1883 3.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8775 -82.6869 -98.3141 -5.8645 0.2575 -4.2349

JOB |

Energies

Energy Value Units
SCF Done: -728.508372435 Eh
Zero-point correction 0.240714 Eh
Thermal correction to Energy 0.255192 Eh
Thermal correction to Enthalpy 0.256137 Eh
Thermal correction to Gibbs Free Energy 0.198223 Eh
Sum of electronic and zero-point Energies -728.267659 Eh
Sum of electronic and thermal Energies -728.253180 Eh
Sum of electronic and thermal Enthalpies -728.252236 Eh
Sum of electronic and thermal Free Energies -728.310149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6709 1.4045 0.0387 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1967 -82.0093 -99.3087 6.3815 0.5502 -0.9486

Report data Creative Commons License
This HTML file Creative Commons License