GENERAL INFO

Title: 000024467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -805.818626959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4320 0.1591 0.8775 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3790 -105.5807 -106.0340 -26.6231 8.9189 -0.3867

JOB |

Energies

Energy Value Units
SCF Done: -805.818635593 Eh
Zero-point correction 0.272207 Eh
Thermal correction to Energy 0.289475 Eh
Thermal correction to Enthalpy 0.290419 Eh
Thermal correction to Gibbs Free Energy 0.226195 Eh
Sum of electronic and zero-point Energies -805.546429 Eh
Sum of electronic and thermal Energies -805.529161 Eh
Sum of electronic and thermal Enthalpies -805.528217 Eh
Sum of electronic and thermal Free Energies -805.592440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3388 0.0644 -1.1926 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4795 -107.3051 -106.9019 26.8928 -4.6873 2.1927

Report data Creative Commons License
This HTML file Creative Commons License