GENERAL INFO

Title: 000269547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163564
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: -804.615653433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8085 1.4087 -0.3334 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9400 -102.4798 -98.9599 0.8574 6.1847 5.0950

JOB |

Energies

Energy Value Units
SCF Done: -804.615570383 Eh
Zero-point correction 0.250176 Eh
Thermal correction to Energy 0.266535 Eh
Thermal correction to Enthalpy 0.267479 Eh
Thermal correction to Gibbs Free Energy 0.201932 Eh
Sum of electronic and zero-point Energies -804.365395 Eh
Sum of electronic and thermal Energies -804.349036 Eh
Sum of electronic and thermal Enthalpies -804.348091 Eh
Sum of electronic and thermal Free Energies -804.413639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9409 1.0044 -0.9237 1.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4608 -98.0148 -103.5234 3.0824 5.7192 3.6885

Report data Creative Commons License
This HTML file Creative Commons License