GENERAL INFO

Title: 000249575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.908326803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3588 2.0822 -2.7979 3.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2269 -94.8294 -96.0859 -7.5219 6.4989 4.4313

JOB |

Energies

Energy Value Units
SCF Done: -730.908328873 Eh
Zero-point correction 0.282012 Eh
Thermal correction to Energy 0.299266 Eh
Thermal correction to Enthalpy 0.300210 Eh
Thermal correction to Gibbs Free Energy 0.234119 Eh
Sum of electronic and zero-point Energies -730.626317 Eh
Sum of electronic and thermal Energies -730.609063 Eh
Sum of electronic and thermal Enthalpies -730.608119 Eh
Sum of electronic and thermal Free Energies -730.674210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4639 -1.8930 2.9146 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6748 -92.3509 -98.7283 -3.1804 8.3528 3.3980

Report data Creative Commons License
This HTML file Creative Commons License