GENERAL INFO

Title: 000140217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 2
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: -1003.05974723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 4.9523 0.0087 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4503 -139.8358 -147.0497 0.0137 -2.7643 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1003.05974286 Eh
Zero-point correction 0.418703 Eh
Thermal correction to Energy 0.443419 Eh
Thermal correction to Enthalpy 0.444364 Eh
Thermal correction to Gibbs Free Energy 0.359527 Eh
Sum of electronic and zero-point Energies -1002.641040 Eh
Sum of electronic and thermal Energies -1002.616324 Eh
Sum of electronic and thermal Enthalpies -1002.615379 Eh
Sum of electronic and thermal Free Energies -1002.700215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.9523 0.0013 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5000 -140.6071 -147.0007 0.0011 -2.4895 0.0068

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