GENERAL INFO

Title: 000174469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104174
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: -955.999849365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2330 -0.4565 0.7069 0.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2517 -121.6273 -119.7168 15.8158 3.4216 -1.9329

JOB |

Energies

Energy Value Units
SCF Done: -955.999844460 Eh
Zero-point correction 0.277968 Eh
Thermal correction to Energy 0.297014 Eh
Thermal correction to Enthalpy 0.297958 Eh
Thermal correction to Gibbs Free Energy 0.230888 Eh
Sum of electronic and zero-point Energies -955.721876 Eh
Sum of electronic and thermal Energies -955.702831 Eh
Sum of electronic and thermal Enthalpies -955.701886 Eh
Sum of electronic and thermal Free Energies -955.768957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2462 0.3438 -0.7644 0.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2321 -122.2241 -119.0349 -16.1563 -0.9764 -1.3562

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