GENERAL INFO

Title: 000022971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16387
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: -915.696800165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4758 1.2661 0.1557 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5509 -116.0529 -108.8115 9.1793 -0.5321 -0.3200

JOB |

Energies

Energy Value Units
SCF Done: -915.696815800 Eh
Zero-point correction 0.229106 Eh
Thermal correction to Energy 0.246779 Eh
Thermal correction to Enthalpy 0.247724 Eh
Thermal correction to Gibbs Free Energy 0.181614 Eh
Sum of electronic and zero-point Energies -915.467710 Eh
Sum of electronic and thermal Energies -915.450036 Eh
Sum of electronic and thermal Enthalpies -915.449092 Eh
Sum of electronic and thermal Free Energies -915.515202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5101 1.1772 -0.0010 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5461 -116.7591 -108.7504 -8.6297 -0.4200 0.3553

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