GENERAL INFO

Title: 000081414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.656970692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -3.4251 -0.0111 3.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5106 -85.9138 -75.3859 0.0000 -0.0521 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -652.656970693 Eh
Zero-point correction 0.239813 Eh
Thermal correction to Energy 0.254647 Eh
Thermal correction to Enthalpy 0.255591 Eh
Thermal correction to Gibbs Free Energy 0.193970 Eh
Sum of electronic and zero-point Energies -652.417157 Eh
Sum of electronic and thermal Energies -652.402324 Eh
Sum of electronic and thermal Enthalpies -652.401380 Eh
Sum of electronic and thermal Free Energies -652.463001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.4251 0.0000 3.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5104 -86.0868 -75.3860 -0.0002 -0.0673 0.0041

Report data Creative Commons License
This HTML file Creative Commons License