GENERAL INFO

Title: 000175232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 6
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: -956.341736154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2676 4.1524 -3.3480 5.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3573 -114.6652 -107.9240 -5.9933 6.1959 9.1483

JOB |

Energies

Energy Value Units
SCF Done: -956.341778472 Eh
Zero-point correction 0.291963 Eh
Thermal correction to Energy 0.313295 Eh
Thermal correction to Enthalpy 0.314239 Eh
Thermal correction to Gibbs Free Energy 0.240363 Eh
Sum of electronic and zero-point Energies -956.049816 Eh
Sum of electronic and thermal Energies -956.028483 Eh
Sum of electronic and thermal Enthalpies -956.027539 Eh
Sum of electronic and thermal Free Energies -956.101415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 3.6737 4.4639 5.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9128 -111.8009 -116.8324 -3.8304 -0.7243 -13.7368

Report data Creative Commons License
This HTML file Creative Commons License