GENERAL INFO

Title: 000190773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -957.281323152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 2.0639 -0.5945 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1387 -121.9171 -118.3054 14.9602 -9.4686 6.9530

JOB |

Energies

Energy Value Units
SCF Done: -957.281434703 Eh
Zero-point correction 0.301166 Eh
Thermal correction to Energy 0.321371 Eh
Thermal correction to Enthalpy 0.322315 Eh
Thermal correction to Gibbs Free Energy 0.251598 Eh
Sum of electronic and zero-point Energies -956.980269 Eh
Sum of electronic and thermal Energies -956.960064 Eh
Sum of electronic and thermal Enthalpies -956.959120 Eh
Sum of electronic and thermal Free Energies -957.029836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7800 -1.9568 0.7675 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5829 -119.1447 -118.5699 -14.4333 11.2280 5.7206

Report data Creative Commons License
This HTML file Creative Commons License