GENERAL INFO

Title: 000064972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1228.49495893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4393 -6.5148 1.5079 7.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2686 -175.0829 -160.9685 6.2618 -10.0251 4.0781

JOB |

Energies

Energy Value Units
SCF Done: -1228.49496268 Eh
Zero-point correction 0.431740 Eh
Thermal correction to Energy 0.458080 Eh
Thermal correction to Enthalpy 0.459024 Eh
Thermal correction to Gibbs Free Energy 0.376835 Eh
Sum of electronic and zero-point Energies -1228.063223 Eh
Sum of electronic and thermal Energies -1228.036883 Eh
Sum of electronic and thermal Enthalpies -1228.035939 Eh
Sum of electronic and thermal Free Energies -1228.118128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5515 -6.4972 -1.3941 7.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5716 -175.4175 -160.7819 -7.0336 -10.1529 -3.8343

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