GENERAL INFO

Title: 000135957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 5
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: -915.664255835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2496 7.1558 -1.3393 11.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4167 -105.3814 -108.7856 24.2877 -2.9823 1.2170

JOB |

Energies

Energy Value Units
SCF Done: -915.664336873 Eh
Zero-point correction 0.230623 Eh
Thermal correction to Energy 0.247517 Eh
Thermal correction to Enthalpy 0.248462 Eh
Thermal correction to Gibbs Free Energy 0.186084 Eh
Sum of electronic and zero-point Energies -915.433714 Eh
Sum of electronic and thermal Energies -915.416820 Eh
Sum of electronic and thermal Enthalpies -915.415875 Eh
Sum of electronic and thermal Free Energies -915.478253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7800 6.6311 0.0082 11.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4542 -102.1585 -108.4768 -23.2830 -0.0418 -0.0554

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