GENERAL INFO

Title: 000102046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82379
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: -1228.51068454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2913 0.3750 -0.8037 3.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8402 -159.9194 -157.0108 -21.3019 2.9100 -4.5483

JOB |

Energies

Energy Value Units
SCF Done: -1228.51065275 Eh
Zero-point correction 0.433502 Eh
Thermal correction to Energy 0.459513 Eh
Thermal correction to Enthalpy 0.460457 Eh
Thermal correction to Gibbs Free Energy 0.374739 Eh
Sum of electronic and zero-point Energies -1228.077151 Eh
Sum of electronic and thermal Energies -1228.051140 Eh
Sum of electronic and thermal Enthalpies -1228.050196 Eh
Sum of electronic and thermal Free Energies -1228.135914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2850 -0.1387 -0.8977 3.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0918 -160.7852 -155.4936 -20.2140 -7.2053 3.4922

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