GENERAL INFO

Title: 000036343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23832
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: -803.444584133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5510 -0.0273 2.8923 4.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0810 -87.3923 -112.2780 -1.7348 -0.6876 1.5049

JOB |

Energies

Energy Value Units
SCF Done: -803.444600729 Eh
Zero-point correction 0.228263 Eh
Thermal correction to Energy 0.243736 Eh
Thermal correction to Enthalpy 0.244680 Eh
Thermal correction to Gibbs Free Energy 0.183153 Eh
Sum of electronic and zero-point Energies -803.216338 Eh
Sum of electronic and thermal Energies -803.200865 Eh
Sum of electronic and thermal Enthalpies -803.199921 Eh
Sum of electronic and thermal Free Energies -803.261448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6080 0.2403 -2.8107 4.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4013 -88.1177 -111.7160 2.0270 0.0888 5.0123

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