GENERAL INFO

Title: 000103014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.772009926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6760 0.4557 -1.3342 6.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2884 -96.4136 -114.0109 -1.8902 7.8797 0.3550

JOB |

Energies

Energy Value Units
SCF Done: -879.772033991 Eh
Zero-point correction 0.254151 Eh
Thermal correction to Energy 0.271600 Eh
Thermal correction to Enthalpy 0.272544 Eh
Thermal correction to Gibbs Free Energy 0.207849 Eh
Sum of electronic and zero-point Energies -879.517883 Eh
Sum of electronic and thermal Energies -879.500434 Eh
Sum of electronic and thermal Enthalpies -879.499490 Eh
Sum of electronic and thermal Free Energies -879.564185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6882 0.0968 -1.3451 6.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7100 -96.9969 -113.7332 -0.7275 8.0533 -2.8761

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