GENERAL INFO

Title: 000244917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.67974125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6021 -0.1309 -0.7648 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1819 -139.5444 -143.8152 9.1683 -13.0876 5.0066

JOB |

Energies

Energy Value Units
SCF Done: -1005.67964694 Eh
Zero-point correction 0.484991 Eh
Thermal correction to Energy 0.507576 Eh
Thermal correction to Enthalpy 0.508521 Eh
Thermal correction to Gibbs Free Energy 0.433884 Eh
Sum of electronic and zero-point Energies -1005.194656 Eh
Sum of electronic and thermal Energies -1005.172070 Eh
Sum of electronic and thermal Enthalpies -1005.171126 Eh
Sum of electronic and thermal Free Energies -1005.245763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6086 0.0154 0.7706 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7373 -140.4190 -142.3640 -11.0448 -11.6784 -5.0464

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