GENERAL INFO

Title: 000250857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155489
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: -1042.51946662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8290 1.6692 -0.6472 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2819 -137.4372 -145.9669 -3.3071 -20.3889 5.1527

JOB |

Energies

Energy Value Units
SCF Done: -1042.51945688 Eh
Zero-point correction 0.465796 Eh
Thermal correction to Energy 0.489122 Eh
Thermal correction to Enthalpy 0.490066 Eh
Thermal correction to Gibbs Free Energy 0.415324 Eh
Sum of electronic and zero-point Energies -1042.053660 Eh
Sum of electronic and thermal Energies -1042.030335 Eh
Sum of electronic and thermal Enthalpies -1042.029391 Eh
Sum of electronic and thermal Free Energies -1042.104133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 -1.6521 0.6927 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3643 -137.3201 -146.3708 3.6928 20.6096 4.9470

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