GENERAL INFO

Title: 000008970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1079.63534216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3014 -0.0027 0.0043 0.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2553 -149.2144 -148.9746 0.0123 0.0032 -9.8904

JOB |

Energies

Energy Value Units
SCF Done: -1079.63534753 Eh
Zero-point correction 0.459070 Eh
Thermal correction to Energy 0.486334 Eh
Thermal correction to Enthalpy 0.487278 Eh
Thermal correction to Gibbs Free Energy 0.398132 Eh
Sum of electronic and zero-point Energies -1079.176278 Eh
Sum of electronic and thermal Energies -1079.149014 Eh
Sum of electronic and thermal Enthalpies -1079.148069 Eh
Sum of electronic and thermal Free Energies -1079.237216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3017 0.0024 -0.0041 0.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3636 -149.9820 -148.2065 -0.0116 -0.0184 -9.8509

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