GENERAL INFO

Title: 000102992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -653.512092320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4520 1.7086 2.3836 2.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5614 -78.6486 -87.2697 -0.2615 -5.7696 2.2122

JOB |

Energies

Energy Value Units
SCF Done: -653.512041632 Eh
Zero-point correction 0.251322 Eh
Thermal correction to Energy 0.264192 Eh
Thermal correction to Enthalpy 0.265136 Eh
Thermal correction to Gibbs Free Energy 0.211951 Eh
Sum of electronic and zero-point Energies -653.260720 Eh
Sum of electronic and thermal Energies -653.247850 Eh
Sum of electronic and thermal Enthalpies -653.246906 Eh
Sum of electronic and thermal Free Energies -653.300091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4527 2.2977 -1.8225 2.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5846 -78.2768 -87.7341 1.8698 -5.4747 0.4379

Report data Creative Commons License
This HTML file Creative Commons License