GENERAL INFO

Title: 000157661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -953.717118373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7839 1.9893 0.7238 10.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3489 -110.5621 -117.5587 -30.6497 1.4422 -4.3918

JOB |

Energies

Energy Value Units
SCF Done: -953.717122261 Eh
Zero-point correction 0.236154 Eh
Thermal correction to Energy 0.253335 Eh
Thermal correction to Enthalpy 0.254280 Eh
Thermal correction to Gibbs Free Energy 0.191650 Eh
Sum of electronic and zero-point Energies -953.480968 Eh
Sum of electronic and thermal Energies -953.463787 Eh
Sum of electronic and thermal Enthalpies -953.462843 Eh
Sum of electronic and thermal Free Energies -953.525472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7877 -1.9941 0.6570 10.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3451 -110.4731 -117.5288 -30.4027 -1.4216 4.2686

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