GENERAL INFO

Title: 000282522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O5
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: -956.062596203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5502 -4.3970 2.2222 5.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8202 -131.1612 -118.1651 7.5363 11.4558 3.6807

JOB |

Energies

Energy Value Units
SCF Done: -956.062585245 Eh
Zero-point correction 0.280306 Eh
Thermal correction to Energy 0.298614 Eh
Thermal correction to Enthalpy 0.299558 Eh
Thermal correction to Gibbs Free Energy 0.234199 Eh
Sum of electronic and zero-point Energies -955.782280 Eh
Sum of electronic and thermal Energies -955.763971 Eh
Sum of electronic and thermal Enthalpies -955.763027 Eh
Sum of electronic and thermal Free Energies -955.828386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4550 -4.2974 -2.5064 5.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6309 -131.4353 -119.7138 -7.7268 10.6420 -3.8301

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