GENERAL INFO

Title: 000160126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1154.73045327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6176 -1.3833 2.6669 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1193 -159.5680 -145.2347 -16.3407 -13.1984 6.8664

JOB |

Energies

Energy Value Units
SCF Done: -1154.73036448 Eh
Zero-point correction 0.460383 Eh
Thermal correction to Energy 0.489402 Eh
Thermal correction to Enthalpy 0.490346 Eh
Thermal correction to Gibbs Free Energy 0.393354 Eh
Sum of electronic and zero-point Energies -1154.269982 Eh
Sum of electronic and thermal Energies -1154.240963 Eh
Sum of electronic and thermal Enthalpies -1154.240018 Eh
Sum of electronic and thermal Free Energies -1154.337010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3933 1.3471 -2.7276 3.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3917 -156.1475 -146.6096 15.7339 12.8422 8.1579

Report data Creative Commons License
This HTML file Creative Commons License