GENERAL INFO

Title: 000033153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1153.36279512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0295 -3.3647 0.2949 3.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0197 -158.0541 -149.3057 -4.3804 -2.6298 -9.5604

JOB |

Energies

Energy Value Units
SCF Done: -1153.36276901 Eh
Zero-point correction 0.429747 Eh
Thermal correction to Energy 0.455383 Eh
Thermal correction to Enthalpy 0.456327 Eh
Thermal correction to Gibbs Free Energy 0.369084 Eh
Sum of electronic and zero-point Energies -1152.933022 Eh
Sum of electronic and thermal Energies -1152.907386 Eh
Sum of electronic and thermal Enthalpies -1152.906442 Eh
Sum of electronic and thermal Free Energies -1152.993685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6431 1.4282 0.4737 3.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3063 -142.7459 -153.4309 10.8026 8.1207 -7.2292

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