GENERAL INFO

Title: 000289714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O2
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: -1004.14264725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6950 1.2238 0.2656 1.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4766 -142.8569 -139.3279 -3.7301 5.7396 -4.5908

JOB |

Energies

Energy Value Units
SCF Done: -1004.14265851 Eh
Zero-point correction 0.439554 Eh
Thermal correction to Energy 0.465705 Eh
Thermal correction to Enthalpy 0.466650 Eh
Thermal correction to Gibbs Free Energy 0.378271 Eh
Sum of electronic and zero-point Energies -1003.703104 Eh
Sum of electronic and thermal Energies -1003.676953 Eh
Sum of electronic and thermal Enthalpies -1003.676009 Eh
Sum of electronic and thermal Free Energies -1003.764387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7561 -1.1851 -0.2727 1.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8714 -142.3835 -140.5837 5.0868 -3.8748 -4.4750

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