GENERAL INFO

Title: 000194774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 3
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: -803.442444434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0040 2.1444 -2.8245 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4266 -91.1620 -109.2861 4.0496 0.9832 6.3370

JOB |

Energies

Energy Value Units
SCF Done: -803.442444525 Eh
Zero-point correction 0.229767 Eh
Thermal correction to Energy 0.244327 Eh
Thermal correction to Enthalpy 0.245272 Eh
Thermal correction to Gibbs Free Energy 0.188681 Eh
Sum of electronic and zero-point Energies -803.212678 Eh
Sum of electronic and thermal Energies -803.198117 Eh
Sum of electronic and thermal Enthalpies -803.197173 Eh
Sum of electronic and thermal Free Energies -803.253764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0537 -2.2094 2.7373 4.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4683 -91.3000 -108.5575 -4.1830 -1.3313 6.5720

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