GENERAL INFO

Title: 000228491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O2
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: -969.773332241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4827 -0.6633 -0.6678 1.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2716 -138.8496 -139.4993 8.0442 17.2567 0.4904

JOB |

Energies

Energy Value Units
SCF Done: -969.773406341 Eh
Zero-point correction 0.508155 Eh
Thermal correction to Energy 0.530991 Eh
Thermal correction to Enthalpy 0.531935 Eh
Thermal correction to Gibbs Free Energy 0.458353 Eh
Sum of electronic and zero-point Energies -969.265251 Eh
Sum of electronic and thermal Energies -969.242415 Eh
Sum of electronic and thermal Enthalpies -969.241471 Eh
Sum of electronic and thermal Free Energies -969.315054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4883 -0.6905 -0.6358 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5226 -138.8077 -139.3874 8.7086 16.6943 0.5205

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