GENERAL INFO

Title: 000158125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97318
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: -1154.26954380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1562 -2.8457 -0.4751 3.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3981 -162.7746 -138.4722 -10.8890 -6.8650 -10.2232

JOB |

Energies

Energy Value Units
SCF Done: -1154.26950080 Eh
Zero-point correction 0.432020 Eh
Thermal correction to Energy 0.459359 Eh
Thermal correction to Enthalpy 0.460303 Eh
Thermal correction to Gibbs Free Energy 0.369771 Eh
Sum of electronic and zero-point Energies -1153.837481 Eh
Sum of electronic and thermal Energies -1153.810142 Eh
Sum of electronic and thermal Enthalpies -1153.809198 Eh
Sum of electronic and thermal Free Energies -1153.899730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5014 1.7647 -1.8970 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6546 -139.4631 -172.9824 9.6253 15.0584 3.6709

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