GENERAL INFO

Title: 000112154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1157.89745930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8163 0.4783 -0.8530 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3322 -162.6243 -167.1190 9.8394 -4.4788 -2.7893

JOB |

Energies

Energy Value Units
SCF Done: -1157.89736195 Eh
Zero-point correction 0.500605 Eh
Thermal correction to Energy 0.528932 Eh
Thermal correction to Enthalpy 0.529876 Eh
Thermal correction to Gibbs Free Energy 0.436997 Eh
Sum of electronic and zero-point Energies -1157.396757 Eh
Sum of electronic and thermal Energies -1157.368430 Eh
Sum of electronic and thermal Enthalpies -1157.367486 Eh
Sum of electronic and thermal Free Energies -1157.460365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 -0.9350 0.2685 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9426 -161.3459 -167.7227 -9.2793 -3.4800 2.2290

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