GENERAL INFO

Title: 000072646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -806.960225752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3442 3.4059 -1.1188 3.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1021 -107.0103 -102.5273 19.4800 1.8506 -2.3190

JOB |

Energies

Energy Value Units
SCF Done: -806.960174801 Eh
Zero-point correction 0.295928 Eh
Thermal correction to Energy 0.312155 Eh
Thermal correction to Enthalpy 0.313099 Eh
Thermal correction to Gibbs Free Energy 0.252770 Eh
Sum of electronic and zero-point Energies -806.664247 Eh
Sum of electronic and thermal Energies -806.648020 Eh
Sum of electronic and thermal Enthalpies -806.647076 Eh
Sum of electronic and thermal Free Energies -806.707405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1079 3.4972 1.0928 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1592 -109.1836 -102.5269 -20.4541 1.3362 1.6456

Report data Creative Commons License
This HTML file Creative Commons License