GENERAL INFO

Title: 000249313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O3
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: -1040.13788669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 -5.9996 -1.6223 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6235 -156.2425 -144.7479 -18.3820 -12.1419 -5.5793

JOB |

Energies

Energy Value Units
SCF Done: -1040.13770436 Eh
Zero-point correction 0.420744 Eh
Thermal correction to Energy 0.442055 Eh
Thermal correction to Enthalpy 0.442999 Eh
Thermal correction to Gibbs Free Energy 0.369201 Eh
Sum of electronic and zero-point Energies -1039.716961 Eh
Sum of electronic and thermal Energies -1039.695650 Eh
Sum of electronic and thermal Enthalpies -1039.694706 Eh
Sum of electronic and thermal Free Energies -1039.768503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7333 -6.1976 -0.3505 6.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5867 -157.9120 -142.4730 23.1807 -5.7662 0.5837

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