GENERAL INFO

Title: 000182149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118371
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: -1382.13459615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9392 -0.7589 -0.3423 1.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7052 -180.1593 -180.0779 -10.8704 -7.3145 0.8573

JOB |

Energies

Energy Value Units
SCF Done: -1382.13461890 Eh
Zero-point correction 0.490379 Eh
Thermal correction to Energy 0.522425 Eh
Thermal correction to Enthalpy 0.523369 Eh
Thermal correction to Gibbs Free Energy 0.418692 Eh
Sum of electronic and zero-point Energies -1381.644240 Eh
Sum of electronic and thermal Energies -1381.612194 Eh
Sum of electronic and thermal Enthalpies -1381.611250 Eh
Sum of electronic and thermal Free Energies -1381.715927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9576 -0.7987 0.1476 1.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2468 -179.6316 -180.8592 -11.6757 -0.3164 0.2901

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