GENERAL INFO

Title: 000001286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 6
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: -1303.56197018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0724 3.1223 4.9344 7.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2636 -175.2094 -151.2085 8.8715 15.0606 -13.0655

JOB |

Energies

Energy Value Units
SCF Done: -1303.56190327 Eh
Zero-point correction 0.435356 Eh
Thermal correction to Energy 0.463714 Eh
Thermal correction to Enthalpy 0.464658 Eh
Thermal correction to Gibbs Free Energy 0.375324 Eh
Sum of electronic and zero-point Energies -1303.126548 Eh
Sum of electronic and thermal Energies -1303.098189 Eh
Sum of electronic and thermal Enthalpies -1303.097245 Eh
Sum of electronic and thermal Free Energies -1303.186579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9651 1.6810 -5.6883 7.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7897 -168.1091 -158.9610 -4.5830 18.3498 16.0539

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