GENERAL INFO

Title: 000243051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O2
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: -968.500138931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1146 0.1576 -1.9830 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9700 -142.4409 -135.8301 -14.0731 -0.0580 -1.0266

JOB |

Energies

Energy Value Units
SCF Done: -968.500177584 Eh
Zero-point correction 0.483660 Eh
Thermal correction to Energy 0.506356 Eh
Thermal correction to Enthalpy 0.507300 Eh
Thermal correction to Gibbs Free Energy 0.434958 Eh
Sum of electronic and zero-point Energies -968.016518 Eh
Sum of electronic and thermal Energies -967.993822 Eh
Sum of electronic and thermal Enthalpies -967.992878 Eh
Sum of electronic and thermal Free Energies -968.065220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1434 0.1026 1.9700 2.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0552 -142.5791 -135.6476 14.0961 0.3064 0.6841

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