GENERAL INFO

Title: 000028248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18090
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: -1115.22123708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0433 1.0658 2.5431 5.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6681 -142.8612 -145.6576 -5.1269 7.6417 -0.9745

JOB |

Energies

Energy Value Units
SCF Done: -1115.22120679 Eh
Zero-point correction 0.416415 Eh
Thermal correction to Energy 0.442789 Eh
Thermal correction to Enthalpy 0.443733 Eh
Thermal correction to Gibbs Free Energy 0.356026 Eh
Sum of electronic and zero-point Energies -1114.804792 Eh
Sum of electronic and thermal Energies -1114.778418 Eh
Sum of electronic and thermal Enthalpies -1114.777474 Eh
Sum of electronic and thermal Free Energies -1114.865181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7057 3.3003 0.0537 5.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0846 -148.4237 -144.6535 -9.2827 8.2058 1.2530

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