GENERAL INFO

Title: 000154336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97764
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: -915.583795785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7454 6.8740 3.4735 7.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5446 -112.8984 -113.0619 17.9047 -14.1429 -0.4321

JOB |

Energies

Energy Value Units
SCF Done: -915.583805117 Eh
Zero-point correction 0.228578 Eh
Thermal correction to Energy 0.245237 Eh
Thermal correction to Enthalpy 0.246181 Eh
Thermal correction to Gibbs Free Energy 0.185054 Eh
Sum of electronic and zero-point Energies -915.355227 Eh
Sum of electronic and thermal Energies -915.338568 Eh
Sum of electronic and thermal Enthalpies -915.337624 Eh
Sum of electronic and thermal Free Energies -915.398751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6774 6.8189 -3.5938 7.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2968 -113.6327 -114.0332 -18.2897 -13.2329 0.1260

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