GENERAL INFO

Title: 000052228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 5
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: -956.115417609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6383 1.2973 -1.7295 6.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0064 -113.1675 -119.9497 2.8789 -4.3864 -0.2089

JOB |

Energies

Energy Value Units
SCF Done: -956.115403929 Eh
Zero-point correction 0.278273 Eh
Thermal correction to Energy 0.298873 Eh
Thermal correction to Enthalpy 0.299817 Eh
Thermal correction to Gibbs Free Energy 0.226121 Eh
Sum of electronic and zero-point Energies -955.837131 Eh
Sum of electronic and thermal Energies -955.816531 Eh
Sum of electronic and thermal Enthalpies -955.815587 Eh
Sum of electronic and thermal Free Energies -955.889283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6246 -1.4132 1.6830 6.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1567 -113.2097 -119.5308 -1.7826 4.3162 -0.4808

Report data Creative Commons License
This HTML file Creative Commons License