GENERAL INFO

Title: 000158533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 4
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: -1115.28038835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0899 2.1503 -2.4755 4.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1235 -148.3459 -149.1464 -19.1187 -8.4351 -0.1242

JOB |

Energies

Energy Value Units
SCF Done: -1115.28030302 Eh
Zero-point correction 0.423801 Eh
Thermal correction to Energy 0.448015 Eh
Thermal correction to Enthalpy 0.448959 Eh
Thermal correction to Gibbs Free Energy 0.368914 Eh
Sum of electronic and zero-point Energies -1114.856502 Eh
Sum of electronic and thermal Energies -1114.832288 Eh
Sum of electronic and thermal Enthalpies -1114.831344 Eh
Sum of electronic and thermal Free Energies -1114.911389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1057 -1.9503 -2.6167 4.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9820 -148.3745 -149.2387 -19.6993 6.9022 0.3106

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