GENERAL INFO

Title: 000273228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O6
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: -996.798792618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1592 1.0605 -0.3548 2.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0282 -107.7619 -123.4719 1.8252 -10.8370 5.1105

JOB |

Energies

Energy Value Units
SCF Done: -996.798843854 Eh
Zero-point correction 0.342716 Eh
Thermal correction to Energy 0.366763 Eh
Thermal correction to Enthalpy 0.367708 Eh
Thermal correction to Gibbs Free Energy 0.285658 Eh
Sum of electronic and zero-point Energies -996.456128 Eh
Sum of electronic and thermal Energies -996.432080 Eh
Sum of electronic and thermal Enthalpies -996.431136 Eh
Sum of electronic and thermal Free Energies -996.513186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8784 1.3810 0.6905 2.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3923 -106.0919 -123.7008 -0.0600 -11.7883 0.5346

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