GENERAL INFO

Title: 000197699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120700
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: -1040.10842013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4419 -3.9212 -2.5028 4.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2960 -136.0085 -147.2846 -19.8411 -11.9723 -1.5764

JOB |

Energies

Energy Value Units
SCF Done: -1040.10843664 Eh
Zero-point correction 0.416121 Eh
Thermal correction to Energy 0.440054 Eh
Thermal correction to Enthalpy 0.440998 Eh
Thermal correction to Gibbs Free Energy 0.362537 Eh
Sum of electronic and zero-point Energies -1039.692315 Eh
Sum of electronic and thermal Energies -1039.668383 Eh
Sum of electronic and thermal Enthalpies -1039.667439 Eh
Sum of electronic and thermal Free Energies -1039.745899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4832 3.5274 3.0266 4.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5141 -137.4342 -146.0474 18.1130 14.2535 0.3749

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