GENERAL INFO

Title: 000037261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 3
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: -1078.13453440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2420 0.0674 1.9264 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9519 -139.4991 -143.6757 -2.4200 -0.9532 1.0778

JOB |

Energies

Energy Value Units
SCF Done: -1078.13448194 Eh
Zero-point correction 0.420414 Eh
Thermal correction to Energy 0.446366 Eh
Thermal correction to Enthalpy 0.447310 Eh
Thermal correction to Gibbs Free Energy 0.357659 Eh
Sum of electronic and zero-point Energies -1077.714068 Eh
Sum of electronic and thermal Energies -1077.688116 Eh
Sum of electronic and thermal Enthalpies -1077.687171 Eh
Sum of electronic and thermal Free Energies -1077.776823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0845 -0.6102 -1.8425 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2408 -140.0272 -144.0195 0.4904 0.1502 -0.3097

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