GENERAL INFO

Title: 000135783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 6
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: -1382.02022515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3528 -0.5011 2.8812 3.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1302 -160.5488 -174.1207 -5.9962 -3.3232 -0.9782

JOB |

Energies

Energy Value Units
SCF Done: -1382.02021442 Eh
Zero-point correction 0.487186 Eh
Thermal correction to Energy 0.520113 Eh
Thermal correction to Enthalpy 0.521057 Eh
Thermal correction to Gibbs Free Energy 0.422759 Eh
Sum of electronic and zero-point Energies -1381.533028 Eh
Sum of electronic and thermal Energies -1381.500101 Eh
Sum of electronic and thermal Enthalpies -1381.499157 Eh
Sum of electronic and thermal Free Energies -1381.597456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4919 -0.7169 2.7638 3.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7546 -163.8301 -171.2640 -7.0215 1.2167 5.3769

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