GENERAL INFO

Title: 000219200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.427708944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8059 -1.2909 0.5727 1.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6863 -108.8660 -90.6600 -2.6419 -2.4063 6.6452

JOB |

Energies

Energy Value Units
SCF Done: -803.427713779 Eh
Zero-point correction 0.228078 Eh
Thermal correction to Energy 0.243590 Eh
Thermal correction to Enthalpy 0.244534 Eh
Thermal correction to Gibbs Free Energy 0.183243 Eh
Sum of electronic and zero-point Energies -803.199636 Eh
Sum of electronic and thermal Energies -803.184124 Eh
Sum of electronic and thermal Enthalpies -803.183180 Eh
Sum of electronic and thermal Free Energies -803.244470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7959 -0.2312 1.3988 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7123 -89.8820 -109.6645 -3.5068 0.9991 5.4350

Report data Creative Commons License
This HTML file Creative Commons License