GENERAL INFO

Title: 000228499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O3
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: -1043.67881650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 3.1126 -0.7903 3.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2733 -146.4929 -146.7730 -7.4809 -5.4020 2.0801

JOB |

Energies

Energy Value Units
SCF Done: -1043.67908255 Eh
Zero-point correction 0.489187 Eh
Thermal correction to Energy 0.512291 Eh
Thermal correction to Enthalpy 0.513235 Eh
Thermal correction to Gibbs Free Energy 0.438964 Eh
Sum of electronic and zero-point Energies -1043.189895 Eh
Sum of electronic and thermal Energies -1043.166792 Eh
Sum of electronic and thermal Enthalpies -1043.165848 Eh
Sum of electronic and thermal Free Energies -1043.240118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2020 3.2132 -0.2146 3.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1431 -146.0690 -145.6011 -6.2800 -6.1306 2.5551

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