GENERAL INFO

Title: 000257408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161876
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: -1043.62969975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6727 -1.9561 2.2040 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2345 -135.0957 -148.6766 4.9465 0.2281 -1.9943

JOB |

Energies

Energy Value Units
SCF Done: -1043.62971519 Eh
Zero-point correction 0.487908 Eh
Thermal correction to Energy 0.511793 Eh
Thermal correction to Enthalpy 0.512737 Eh
Thermal correction to Gibbs Free Energy 0.437773 Eh
Sum of electronic and zero-point Energies -1043.141808 Eh
Sum of electronic and thermal Energies -1043.117922 Eh
Sum of electronic and thermal Enthalpies -1043.116978 Eh
Sum of electronic and thermal Free Energies -1043.191942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7269 -1.9935 -2.1272 3.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4419 -135.1196 -148.4507 -5.1442 0.1852 1.7111

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