GENERAL INFO

Title: 000234871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137882
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: -803.432114370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7005 0.0521 -0.1990 0.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6949 -95.4604 -106.8259 5.8238 -5.5017 -1.7124

JOB |

Energies

Energy Value Units
SCF Done: -803.432086943 Eh
Zero-point correction 0.228364 Eh
Thermal correction to Energy 0.243721 Eh
Thermal correction to Enthalpy 0.244665 Eh
Thermal correction to Gibbs Free Energy 0.184052 Eh
Sum of electronic and zero-point Energies -803.203723 Eh
Sum of electronic and thermal Energies -803.188366 Eh
Sum of electronic and thermal Enthalpies -803.187421 Eh
Sum of electronic and thermal Free Energies -803.248035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 0.1563 -0.1450 0.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5220 -94.3147 -107.2109 7.5521 -2.8762 1.5982

Report data Creative Commons License
This HTML file Creative Commons License