GENERAL INFO

Title: 000091469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -804.625653261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7936 -2.2437 -1.5203 3.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4708 -105.8059 -101.8098 -16.4863 10.3163 -0.8374

JOB |

Energies

Energy Value Units
SCF Done: -804.625630715 Eh
Zero-point correction 0.252361 Eh
Thermal correction to Energy 0.267532 Eh
Thermal correction to Enthalpy 0.268476 Eh
Thermal correction to Gibbs Free Energy 0.209584 Eh
Sum of electronic and zero-point Energies -804.373269 Eh
Sum of electronic and thermal Energies -804.358098 Eh
Sum of electronic and thermal Enthalpies -804.357154 Eh
Sum of electronic and thermal Free Energies -804.416046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7873 2.1747 1.6244 3.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3482 -105.8224 -101.9006 16.9166 -9.5193 -0.9701

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