GENERAL INFO

Title: 000157700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1115.02198840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9923 -2.4565 1.6647 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9221 -132.9458 -153.2204 2.1493 -1.0362 7.6578

JOB |

Energies

Energy Value Units
SCF Done: -1115.02202197 Eh
Zero-point correction 0.406903 Eh
Thermal correction to Energy 0.430967 Eh
Thermal correction to Enthalpy 0.431911 Eh
Thermal correction to Gibbs Free Energy 0.352029 Eh
Sum of electronic and zero-point Energies -1114.615119 Eh
Sum of electronic and thermal Energies -1114.591055 Eh
Sum of electronic and thermal Enthalpies -1114.590111 Eh
Sum of electronic and thermal Free Energies -1114.669993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 2.2578 1.7582 3.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1323 -145.5451 -153.5493 9.4785 -5.2364 -5.6850

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