GENERAL INFO

Title: 000227898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142808
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: -956.089824753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7084 -1.9551 0.7595 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9950 -117.7159 -120.1904 -1.9069 -4.4392 -3.4671

JOB |

Energies

Energy Value Units
SCF Done: -956.089819128 Eh
Zero-point correction 0.279198 Eh
Thermal correction to Energy 0.298261 Eh
Thermal correction to Enthalpy 0.299206 Eh
Thermal correction to Gibbs Free Energy 0.227339 Eh
Sum of electronic and zero-point Energies -955.810621 Eh
Sum of electronic and thermal Energies -955.791558 Eh
Sum of electronic and thermal Enthalpies -955.790613 Eh
Sum of electronic and thermal Free Energies -955.862480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7177 -1.8524 -0.9572 3.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5125 -118.4077 -119.8377 2.0016 -3.3373 3.6406

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