GENERAL INFO

Title: 000118141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1194.94611284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 0.8926 1.7685 1.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6066 -165.7111 -166.6637 -23.6667 8.2996 7.5634

JOB |

Energies

Energy Value Units
SCF Done: -1194.94600351 Eh
Zero-point correction 0.502278 Eh
Thermal correction to Energy 0.528953 Eh
Thermal correction to Enthalpy 0.529897 Eh
Thermal correction to Gibbs Free Energy 0.445399 Eh
Sum of electronic and zero-point Energies -1194.443726 Eh
Sum of electronic and thermal Energies -1194.417050 Eh
Sum of electronic and thermal Enthalpies -1194.416106 Eh
Sum of electronic and thermal Free Energies -1194.500605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 0.5890 1.8956 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4029 -166.9816 -164.3571 -24.6653 4.1498 8.2949

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