GENERAL INFO

Title: 000084108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1041.11277642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2665 1.7198 0.0030 2.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3220 -144.1196 -163.7801 5.5699 0.0133 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1041.11278723 Eh
Zero-point correction 0.423179 Eh
Thermal correction to Energy 0.447096 Eh
Thermal correction to Enthalpy 0.448041 Eh
Thermal correction to Gibbs Free Energy 0.369684 Eh
Sum of electronic and zero-point Energies -1040.689608 Eh
Sum of electronic and thermal Energies -1040.665691 Eh
Sum of electronic and thermal Enthalpies -1040.664747 Eh
Sum of electronic and thermal Free Energies -1040.743103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2904 1.6877 -0.0038 2.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3590 -144.4438 -163.7800 -5.3438 0.0159 -0.0159

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