GENERAL INFO

Title: 000286336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O6
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: -1340.37341453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -3.7603 -0.8030 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7429 -164.6494 -172.8673 0.0667 0.0119 9.3002

JOB |

Energies

Energy Value Units
SCF Done: -1340.37341782 Eh
Zero-point correction 0.416963 Eh
Thermal correction to Energy 0.445958 Eh
Thermal correction to Enthalpy 0.446902 Eh
Thermal correction to Gibbs Free Energy 0.353075 Eh
Sum of electronic and zero-point Energies -1339.956455 Eh
Sum of electronic and thermal Energies -1339.927460 Eh
Sum of electronic and thermal Enthalpies -1339.926516 Eh
Sum of electronic and thermal Free Energies -1340.020343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.7213 -0.9691 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7458 -165.5134 -172.2117 0.0207 -0.0284 -9.2714

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