GENERAL INFO

Title: 000243315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O4
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: -1114.10696120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2955 2.2540 0.0010 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4155 -129.0416 -145.7256 1.0442 0.2233 0.3528

JOB |

Energies

Energy Value Units
SCF Done: -1114.10687858 Eh
Zero-point correction 0.400331 Eh
Thermal correction to Energy 0.425538 Eh
Thermal correction to Enthalpy 0.426483 Eh
Thermal correction to Gibbs Free Energy 0.339719 Eh
Sum of electronic and zero-point Energies -1113.706547 Eh
Sum of electronic and thermal Energies -1113.681340 Eh
Sum of electronic and thermal Enthalpies -1113.680396 Eh
Sum of electronic and thermal Free Energies -1113.767160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 2.2718 0.0391 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7418 -129.7064 -145.5442 -0.0360 -1.2495 -0.1543

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