GENERAL INFO

Title: 000154332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97767
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: -915.581578842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6662 -1.3461 3.0874 5.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1104 -97.9065 -111.4510 3.7522 12.2952 -3.2638

JOB |

Energies

Energy Value Units
SCF Done: -915.581570409 Eh
Zero-point correction 0.228762 Eh
Thermal correction to Energy 0.245227 Eh
Thermal correction to Enthalpy 0.246171 Eh
Thermal correction to Gibbs Free Energy 0.185958 Eh
Sum of electronic and zero-point Energies -915.352808 Eh
Sum of electronic and thermal Energies -915.336343 Eh
Sum of electronic and thermal Enthalpies -915.335399 Eh
Sum of electronic and thermal Free Energies -915.395613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7461 -1.2822 2.9914 5.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0917 -98.3227 -112.3690 4.5400 12.3194 -3.3176

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