GENERAL INFO

Title: 000283937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177950
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: -1114.10322263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9549 -3.7508 -0.4964 12.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8770 -135.2405 -154.2816 -14.7429 7.9823 -0.4808

JOB |

Energies

Energy Value Units
SCF Done: -1114.10321805 Eh
Zero-point correction 0.398569 Eh
Thermal correction to Energy 0.422582 Eh
Thermal correction to Enthalpy 0.423526 Eh
Thermal correction to Gibbs Free Energy 0.341813 Eh
Sum of electronic and zero-point Energies -1113.704649 Eh
Sum of electronic and thermal Energies -1113.680636 Eh
Sum of electronic and thermal Enthalpies -1113.679692 Eh
Sum of electronic and thermal Free Energies -1113.761405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4581 1.0408 -0.9707 12.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3159 -128.5771 -153.6459 -12.2071 -9.4115 -0.8298

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