GENERAL INFO

Title: 000259209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O4
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: -1191.39500336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 1.3717 -0.1676 1.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0497 -139.7589 -164.0749 2.0269 15.2619 -2.2455

JOB |

Energies

Energy Value Units
SCF Done: -1191.39495713 Eh
Zero-point correction 0.429695 Eh
Thermal correction to Energy 0.458245 Eh
Thermal correction to Enthalpy 0.459189 Eh
Thermal correction to Gibbs Free Energy 0.365767 Eh
Sum of electronic and zero-point Energies -1190.965262 Eh
Sum of electronic and thermal Energies -1190.936712 Eh
Sum of electronic and thermal Enthalpies -1190.935768 Eh
Sum of electronic and thermal Free Energies -1191.029190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 -1.3706 -0.1732 1.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1165 -139.8047 -160.9746 2.3791 -15.7313 2.1996

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