GENERAL INFO

Title: 000180297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109591
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: -956.077822542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7301 -4.6516 4.7561 7.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8666 -100.4228 -124.4938 -10.2779 -0.1870 0.7249

JOB |

Energies

Energy Value Units
SCF Done: -956.077884889 Eh
Zero-point correction 0.279133 Eh
Thermal correction to Energy 0.298640 Eh
Thermal correction to Enthalpy 0.299584 Eh
Thermal correction to Gibbs Free Energy 0.231481 Eh
Sum of electronic and zero-point Energies -955.798752 Eh
Sum of electronic and thermal Energies -955.779245 Eh
Sum of electronic and thermal Enthalpies -955.778301 Eh
Sum of electronic and thermal Free Energies -955.846404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9942 5.7594 4.0050 7.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6282 -105.5876 -123.7397 -10.9661 -2.2767 0.3437

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