GENERAL INFO

Title: 000295619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O5
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: -1072.69320977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 1.7751 1.5820 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7676 -132.8547 -130.2224 -4.1721 -1.0202 -1.1423

JOB |

Energies

Energy Value Units
SCF Done: -1072.69323601 Eh
Zero-point correction 0.344823 Eh
Thermal correction to Energy 0.366064 Eh
Thermal correction to Enthalpy 0.367009 Eh
Thermal correction to Gibbs Free Energy 0.294787 Eh
Sum of electronic and zero-point Energies -1072.348414 Eh
Sum of electronic and thermal Energies -1072.327172 Eh
Sum of electronic and thermal Enthalpies -1072.326227 Eh
Sum of electronic and thermal Free Energies -1072.398449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 -1.7933 1.5614 2.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6544 -133.0170 -130.1782 -4.1465 0.9012 1.1751

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