GENERAL INFO

Title: 000180391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 2
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: -966.165387483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2322 0.7015 0.1427 0.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9603 -136.9317 -131.5733 -2.8759 5.1050 3.5372

JOB |

Energies

Energy Value Units
SCF Done: -966.165337371 Eh
Zero-point correction 0.437056 Eh
Thermal correction to Energy 0.460760 Eh
Thermal correction to Enthalpy 0.461704 Eh
Thermal correction to Gibbs Free Energy 0.379093 Eh
Sum of electronic and zero-point Energies -965.728281 Eh
Sum of electronic and thermal Energies -965.704578 Eh
Sum of electronic and thermal Enthalpies -965.703633 Eh
Sum of electronic and thermal Free Energies -965.786244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 -0.7159 -0.2056 0.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1937 -136.0264 -130.1518 3.9529 -4.8678 1.5939

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