GENERAL INFO

Title: 000299163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5
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: -915.654143930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9791 3.0404 -0.4481 8.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5715 -110.6628 -105.8354 0.3045 1.3554 6.4038

JOB |

Energies

Energy Value Units
SCF Done: -915.654154693 Eh
Zero-point correction 0.230133 Eh
Thermal correction to Energy 0.247281 Eh
Thermal correction to Enthalpy 0.248225 Eh
Thermal correction to Gibbs Free Energy 0.185305 Eh
Sum of electronic and zero-point Energies -915.424022 Eh
Sum of electronic and thermal Energies -915.406873 Eh
Sum of electronic and thermal Enthalpies -915.405929 Eh
Sum of electronic and thermal Free Energies -915.468849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0417 -2.8873 -0.3247 8.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6553 -111.5560 -105.0699 0.2188 -1.0299 -6.1113

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