GENERAL INFO

Title: 000271490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O3
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: -1076.94776797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1864 -0.4104 0.3510 4.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4993 -137.1073 -141.6107 2.8843 -3.8676 -2.1407

JOB |

Energies

Energy Value Units
SCF Done: -1076.94778032 Eh
Zero-point correction 0.403298 Eh
Thermal correction to Energy 0.426025 Eh
Thermal correction to Enthalpy 0.426969 Eh
Thermal correction to Gibbs Free Energy 0.350945 Eh
Sum of electronic and zero-point Energies -1076.544482 Eh
Sum of electronic and thermal Energies -1076.521755 Eh
Sum of electronic and thermal Enthalpies -1076.520811 Eh
Sum of electronic and thermal Free Energies -1076.596835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9994 1.3370 -0.2229 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9791 -136.6634 -141.7944 0.5579 3.6469 -3.0264

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