GENERAL INFO

Title: 000112157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 2
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: -1043.51155919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4716 -2.0864 -0.2723 2.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1964 -149.0000 -156.2018 2.3832 -4.6046 0.5063

JOB |

Energies

Energy Value Units
SCF Done: -1043.51149538 Eh
Zero-point correction 0.468880 Eh
Thermal correction to Energy 0.495567 Eh
Thermal correction to Enthalpy 0.496511 Eh
Thermal correction to Gibbs Free Energy 0.405801 Eh
Sum of electronic and zero-point Energies -1043.042615 Eh
Sum of electronic and thermal Energies -1043.015928 Eh
Sum of electronic and thermal Enthalpies -1043.014984 Eh
Sum of electronic and thermal Free Energies -1043.105694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4933 -1.7640 1.1190 2.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4493 -149.3536 -154.0394 -4.0004 -3.4525 -3.8331

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