GENERAL INFO

Title: 000269666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O6
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: -992.003845932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3826 2.3617 1.4145 6.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4474 -113.4604 -116.4047 -4.2417 0.5923 -0.4808

JOB |

Energies

Energy Value Units
SCF Done: -992.003874003 Eh
Zero-point correction 0.255701 Eh
Thermal correction to Energy 0.275271 Eh
Thermal correction to Enthalpy 0.276215 Eh
Thermal correction to Gibbs Free Energy 0.206250 Eh
Sum of electronic and zero-point Energies -991.748173 Eh
Sum of electronic and thermal Energies -991.728603 Eh
Sum of electronic and thermal Enthalpies -991.727659 Eh
Sum of electronic and thermal Free Energies -991.797624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5571 2.3497 0.3899 6.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3354 -112.8412 -115.9988 -4.5081 -0.0002 -0.5339

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