GENERAL INFO

Title: 000242344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.54090947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8145 3.7118 3.8613 6.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3230 -145.4114 -151.1005 15.7180 8.1118 -9.5486

JOB |

Energies

Energy Value Units
SCF Done: -1042.54078496 Eh
Zero-point correction 0.465443 Eh
Thermal correction to Energy 0.489171 Eh
Thermal correction to Enthalpy 0.490115 Eh
Thermal correction to Gibbs Free Energy 0.411525 Eh
Sum of electronic and zero-point Energies -1042.075342 Eh
Sum of electronic and thermal Energies -1042.051614 Eh
Sum of electronic and thermal Enthalpies -1042.050670 Eh
Sum of electronic and thermal Free Energies -1042.129260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8187 4.5026 2.8947 6.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0929 -149.7477 -146.7238 17.8948 4.4448 -9.5687

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