GENERAL INFO

Title: 000262097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.629519289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7886 -6.5618 0.3356 6.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7432 -120.7797 -104.9857 -2.3265 -1.1331 0.1744

JOB |

Energies

Energy Value Units
SCF Done: -804.629511692 Eh
Zero-point correction 0.250736 Eh
Thermal correction to Energy 0.266586 Eh
Thermal correction to Enthalpy 0.267531 Eh
Thermal correction to Gibbs Free Energy 0.208331 Eh
Sum of electronic and zero-point Energies -804.378775 Eh
Sum of electronic and thermal Energies -804.362925 Eh
Sum of electronic and thermal Enthalpies -804.361981 Eh
Sum of electronic and thermal Free Energies -804.421181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8543 -6.5560 -0.2826 6.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0538 -120.9306 -104.9826 3.7004 -1.1101 -0.0476

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