GENERAL INFO

Title: 000119057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 4
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: -1112.83279148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4690 1.7864 -2.9931 10.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1524 -138.2677 -147.4812 5.4122 -6.3875 -1.6875

JOB |

Energies

Energy Value Units
SCF Done: -1112.83275163 Eh
Zero-point correction 0.374471 Eh
Thermal correction to Energy 0.398158 Eh
Thermal correction to Enthalpy 0.399102 Eh
Thermal correction to Gibbs Free Energy 0.319429 Eh
Sum of electronic and zero-point Energies -1112.458281 Eh
Sum of electronic and thermal Energies -1112.434594 Eh
Sum of electronic and thermal Enthalpies -1112.433650 Eh
Sum of electronic and thermal Free Energies -1112.513323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5483 -2.7350 1.7766 10.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4007 -138.9468 -146.8643 -9.3609 1.6139 -0.4202

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