GENERAL INFO

Title: 000228537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.188811430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -1.3657 0.0237 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1370 -139.8810 -123.5012 0.2312 15.5752 0.1690

JOB |

Energies

Energy Value Units
SCF Done: -966.188611558 Eh
Zero-point correction 0.433498 Eh
Thermal correction to Energy 0.458233 Eh
Thermal correction to Enthalpy 0.459177 Eh
Thermal correction to Gibbs Free Energy 0.378342 Eh
Sum of electronic and zero-point Energies -965.755113 Eh
Sum of electronic and thermal Energies -965.730379 Eh
Sum of electronic and thermal Enthalpies -965.729435 Eh
Sum of electronic and thermal Free Energies -965.810269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 1.3667 -0.0077 1.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5306 -139.9698 -129.1118 -0.0650 -16.4574 0.0311

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