GENERAL INFO

Title: 000249528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153259
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: -1077.01708425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6196 -2.5689 -0.1922 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1502 -147.4833 -142.9494 6.8698 -1.4803 5.8039

JOB |

Energies

Energy Value Units
SCF Done: -1077.01699593 Eh
Zero-point correction 0.400261 Eh
Thermal correction to Energy 0.424364 Eh
Thermal correction to Enthalpy 0.425308 Eh
Thermal correction to Gibbs Free Energy 0.341343 Eh
Sum of electronic and zero-point Energies -1076.616735 Eh
Sum of electronic and thermal Energies -1076.592632 Eh
Sum of electronic and thermal Enthalpies -1076.591688 Eh
Sum of electronic and thermal Free Energies -1076.675653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8672 2.4031 0.0076 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3159 -145.3307 -143.8259 -7.9342 2.6986 5.8351

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