GENERAL INFO

Title: 000158578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 3
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: -1081.76753517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5050 0.1689 0.3129 0.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5897 -148.2763 -149.4866 13.0402 8.5419 -3.8502

JOB |

Energies

Energy Value Units
SCF Done: -1081.76752560 Eh
Zero-point correction 0.494508 Eh
Thermal correction to Energy 0.519285 Eh
Thermal correction to Enthalpy 0.520229 Eh
Thermal correction to Gibbs Free Energy 0.439935 Eh
Sum of electronic and zero-point Energies -1081.273018 Eh
Sum of electronic and thermal Energies -1081.248241 Eh
Sum of electronic and thermal Enthalpies -1081.247297 Eh
Sum of electronic and thermal Free Energies -1081.327591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5069 -0.1551 -0.3167 0.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7502 -147.8296 -149.6623 -12.5705 -8.8637 -3.6956

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