GENERAL INFO

Title: 000226205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134034
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: -804.601703310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 3.8807 -1.3241 4.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5655 -101.6566 -108.3653 -5.5165 11.8210 5.4066

JOB |

Energies

Energy Value Units
SCF Done: -804.601716009 Eh
Zero-point correction 0.250147 Eh
Thermal correction to Energy 0.266604 Eh
Thermal correction to Enthalpy 0.267548 Eh
Thermal correction to Gibbs Free Energy 0.205256 Eh
Sum of electronic and zero-point Energies -804.351569 Eh
Sum of electronic and thermal Energies -804.335112 Eh
Sum of electronic and thermal Enthalpies -804.334168 Eh
Sum of electronic and thermal Free Energies -804.396460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3068 3.9726 -0.5134 4.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1316 -102.2162 -106.9883 -10.2486 9.1114 6.2829

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