GENERAL INFO

Title: 000230222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.740066757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9540 -0.7282 -3.8399 5.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7116 -108.7829 -114.1874 13.6554 2.1586 -0.3870

JOB |

Energies

Energy Value Units
SCF Done: -879.740095518 Eh
Zero-point correction 0.253620 Eh
Thermal correction to Energy 0.271505 Eh
Thermal correction to Enthalpy 0.272449 Eh
Thermal correction to Gibbs Free Energy 0.207127 Eh
Sum of electronic and zero-point Energies -879.486476 Eh
Sum of electronic and thermal Energies -879.468590 Eh
Sum of electronic and thermal Enthalpies -879.467646 Eh
Sum of electronic and thermal Free Energies -879.532969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8438 2.4799 3.1598 5.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1095 -111.6048 -112.8429 -11.8209 3.4257 -2.1304

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