GENERAL INFO

Title: 000228265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O4
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: -1229.40342563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6472 -0.3672 -1.3606 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6969 -158.3181 -156.6733 4.2874 -3.1319 -10.8604

JOB |

Energies

Energy Value Units
SCF Done: -1229.40339982 Eh
Zero-point correction 0.439138 Eh
Thermal correction to Energy 0.466029 Eh
Thermal correction to Enthalpy 0.466974 Eh
Thermal correction to Gibbs Free Energy 0.379572 Eh
Sum of electronic and zero-point Energies -1228.964262 Eh
Sum of electronic and thermal Energies -1228.937370 Eh
Sum of electronic and thermal Enthalpies -1228.936426 Eh
Sum of electronic and thermal Free Energies -1229.023828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6872 -0.1235 1.3260 2.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0901 -155.3480 -159.7591 -5.5697 -1.3049 10.7032

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