GENERAL INFO

Title: 000106899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 3
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: -1040.14552101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3584 -3.3362 -4.7103 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6537 -144.2363 -151.8394 -9.0805 -13.8750 -2.0701

JOB |

Energies

Energy Value Units
SCF Done: -1040.14545199 Eh
Zero-point correction 0.417814 Eh
Thermal correction to Energy 0.441841 Eh
Thermal correction to Enthalpy 0.442785 Eh
Thermal correction to Gibbs Free Energy 0.361980 Eh
Sum of electronic and zero-point Energies -1039.727638 Eh
Sum of electronic and thermal Energies -1039.703611 Eh
Sum of electronic and thermal Enthalpies -1039.702667 Eh
Sum of electronic and thermal Free Energies -1039.783472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4060 -5.6920 -0.8277 6.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1259 -149.7042 -145.5118 -17.8485 -2.5481 -2.7833

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