GENERAL INFO

Title: 000101790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 4
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: -1120.04589307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 -2.2147 0.4324 2.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9642 -148.6192 -157.1081 -11.2215 -11.4845 1.4384

JOB |

Energies

Energy Value Units
SCF Done: -1120.04590962 Eh
Zero-point correction 0.516391 Eh
Thermal correction to Energy 0.541189 Eh
Thermal correction to Enthalpy 0.542133 Eh
Thermal correction to Gibbs Free Energy 0.464169 Eh
Sum of electronic and zero-point Energies -1119.529518 Eh
Sum of electronic and thermal Energies -1119.504721 Eh
Sum of electronic and thermal Enthalpies -1119.503777 Eh
Sum of electronic and thermal Free Energies -1119.581741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3232 2.2235 0.3758 2.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4165 -148.4335 -156.7528 -10.5591 11.1812 -1.9559

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