GENERAL INFO

Title: 000004767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1116.20035622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 -0.3223 1.4017 1.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8398 -140.8852 -159.3458 -7.7598 -0.5644 7.9468

JOB |

Energies

Energy Value Units
SCF Done: -1116.20022225 Eh
Zero-point correction 0.425897 Eh
Thermal correction to Energy 0.451489 Eh
Thermal correction to Enthalpy 0.452433 Eh
Thermal correction to Gibbs Free Energy 0.367016 Eh
Sum of electronic and zero-point Energies -1115.774325 Eh
Sum of electronic and thermal Energies -1115.748733 Eh
Sum of electronic and thermal Enthalpies -1115.747789 Eh
Sum of electronic and thermal Free Energies -1115.833206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6027 0.5429 -1.4789 1.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7097 -134.3338 -160.2921 2.3217 -3.4493 4.8683

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