GENERAL INFO

Title: 000182940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1005.58700905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3579 1.8891 1.3128 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6563 -145.5428 -137.8613 4.3457 2.4542 -4.6604

JOB |

Energies

Energy Value Units
SCF Done: -1005.58674080 Eh
Zero-point correction 0.473196 Eh
Thermal correction to Energy 0.500422 Eh
Thermal correction to Enthalpy 0.501366 Eh
Thermal correction to Gibbs Free Energy 0.411920 Eh
Sum of electronic and zero-point Energies -1005.113545 Eh
Sum of electronic and thermal Energies -1005.086319 Eh
Sum of electronic and thermal Enthalpies -1005.085375 Eh
Sum of electronic and thermal Free Energies -1005.174821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0527 2.2367 1.4945 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1819 -146.0960 -137.8914 2.1135 1.2304 -4.7997

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