GENERAL INFO

Title: 000262820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168182
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: -1043.70530566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7203 0.7007 -2.2867 2.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8543 -141.3476 -144.2818 6.2079 -1.9775 9.7911

JOB |

Energies

Energy Value Units
SCF Done: -1043.70530058 Eh
Zero-point correction 0.487141 Eh
Thermal correction to Energy 0.511829 Eh
Thermal correction to Enthalpy 0.512773 Eh
Thermal correction to Gibbs Free Energy 0.434626 Eh
Sum of electronic and zero-point Energies -1043.218159 Eh
Sum of electronic and thermal Energies -1043.193472 Eh
Sum of electronic and thermal Enthalpies -1043.192528 Eh
Sum of electronic and thermal Free Energies -1043.270674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7254 -0.7481 -2.2680 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9400 -141.7014 -143.9097 6.1798 1.9205 -9.7551

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