GENERAL INFO

Title: 000219343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128961
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: -804.632437339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 -1.1734 1.9476 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0027 -93.5740 -101.7525 -0.4217 2.2478 3.1767

JOB |

Energies

Energy Value Units
SCF Done: -804.632474532 Eh
Zero-point correction 0.250391 Eh
Thermal correction to Energy 0.266508 Eh
Thermal correction to Enthalpy 0.267452 Eh
Thermal correction to Gibbs Free Energy 0.205331 Eh
Sum of electronic and zero-point Energies -804.382083 Eh
Sum of electronic and thermal Energies -804.365967 Eh
Sum of electronic and thermal Enthalpies -804.365023 Eh
Sum of electronic and thermal Free Energies -804.427144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1113 -0.9798 1.8687 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0576 -93.8097 -101.9426 1.1030 2.9537 2.8891

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