GENERAL INFO

Title: 000284527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O6
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: -993.150548898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.3672 0.0002 1.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9787 -98.6476 -113.9581 0.0098 0.0014 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -993.150548897 Eh
Zero-point correction 0.279301 Eh
Thermal correction to Energy 0.296996 Eh
Thermal correction to Enthalpy 0.297940 Eh
Thermal correction to Gibbs Free Energy 0.236542 Eh
Sum of electronic and zero-point Energies -992.871248 Eh
Sum of electronic and thermal Energies -992.853553 Eh
Sum of electronic and thermal Enthalpies -992.852609 Eh
Sum of electronic and thermal Free Energies -992.914007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.3672 0.0002 1.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9787 -98.6631 -113.9581 0.0004 0.0014 0.0015

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