GENERAL INFO

Title: 000132015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74917
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: -879.816778816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4282 1.4727 -0.6976 1.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0560 -118.3479 -112.8516 -18.6030 3.2320 -2.9105

JOB |

Energies

Energy Value Units
SCF Done: -879.816767598 Eh
Zero-point correction 0.255504 Eh
Thermal correction to Energy 0.271550 Eh
Thermal correction to Enthalpy 0.272494 Eh
Thermal correction to Gibbs Free Energy 0.213191 Eh
Sum of electronic and zero-point Energies -879.561263 Eh
Sum of electronic and thermal Energies -879.545218 Eh
Sum of electronic and thermal Enthalpies -879.544274 Eh
Sum of electronic and thermal Free Energies -879.603576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4760 -1.4535 -0.7071 1.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0608 -119.3174 -112.8923 -17.4641 -3.0072 2.5267

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