GENERAL INFO

Title: 000192256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1264.29259076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7483 3.1763 -1.3344 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2283 -158.9498 -155.7834 2.1179 1.6129 6.4604

JOB |

Energies

Energy Value Units
SCF Done: -1264.29256960 Eh
Zero-point correction 0.408232 Eh
Thermal correction to Energy 0.433715 Eh
Thermal correction to Enthalpy 0.434659 Eh
Thermal correction to Gibbs Free Energy 0.351243 Eh
Sum of electronic and zero-point Energies -1263.884337 Eh
Sum of electronic and thermal Energies -1263.858854 Eh
Sum of electronic and thermal Enthalpies -1263.857910 Eh
Sum of electronic and thermal Free Energies -1263.941327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9618 -3.1393 1.1045 3.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3369 -158.9536 -155.5977 -2.9905 -1.1222 6.0359

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