GENERAL INFO

Title: 000264730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.27155968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 -0.5276 0.9999 1.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8027 -137.6681 -139.5103 19.7193 -3.4938 -2.4439

JOB |

Energies

Energy Value Units
SCF Done: -1003.27152038 Eh
Zero-point correction 0.439335 Eh
Thermal correction to Energy 0.461291 Eh
Thermal correction to Enthalpy 0.462235 Eh
Thermal correction to Gibbs Free Energy 0.389148 Eh
Sum of electronic and zero-point Energies -1002.832186 Eh
Sum of electronic and thermal Energies -1002.810229 Eh
Sum of electronic and thermal Enthalpies -1002.809285 Eh
Sum of electronic and thermal Free Energies -1002.882372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4704 0.5053 -1.0290 1.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9558 -138.3656 -139.4461 -19.4426 3.5491 -1.9038

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