GENERAL INFO

Title: 000119112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1302.34395309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 2.6949 -0.0002 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5914 -143.1948 -166.0774 -0.0040 -2.1157 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1302.34406786 Eh
Zero-point correction 0.414689 Eh
Thermal correction to Energy 0.440302 Eh
Thermal correction to Enthalpy 0.441246 Eh
Thermal correction to Gibbs Free Energy 0.360184 Eh
Sum of electronic and zero-point Energies -1301.929378 Eh
Sum of electronic and thermal Energies -1301.903766 Eh
Sum of electronic and thermal Enthalpies -1301.902822 Eh
Sum of electronic and thermal Free Energies -1301.983884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.6947 0.0003 2.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2955 -142.2237 -166.3744 -0.0004 0.2755 -0.0008

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