GENERAL INFO

Title: 000185237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1154.29562373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 -0.9216 1.5058 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0917 -146.5125 -160.3270 8.8771 -4.8049 8.8169

JOB |

Energies

Energy Value Units
SCF Done: -1154.29555738 Eh
Zero-point correction 0.440562 Eh
Thermal correction to Energy 0.462592 Eh
Thermal correction to Enthalpy 0.463536 Eh
Thermal correction to Gibbs Free Energy 0.387323 Eh
Sum of electronic and zero-point Energies -1153.854996 Eh
Sum of electronic and thermal Energies -1153.832966 Eh
Sum of electronic and thermal Enthalpies -1153.832022 Eh
Sum of electronic and thermal Free Energies -1153.908235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4201 0.7052 1.5821 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8070 -144.6011 -163.5264 7.4949 5.2815 -7.5117

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