GENERAL INFO

Title: 000141956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1043.46199896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6075 -0.0379 0.1236 0.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4308 -149.7357 -153.4390 16.4720 -12.2160 -6.5716

JOB |

Energies

Energy Value Units
SCF Done: -1043.46190447 Eh
Zero-point correction 0.468665 Eh
Thermal correction to Energy 0.494668 Eh
Thermal correction to Enthalpy 0.495612 Eh
Thermal correction to Gibbs Free Energy 0.407549 Eh
Sum of electronic and zero-point Energies -1042.993240 Eh
Sum of electronic and thermal Energies -1042.967236 Eh
Sum of electronic and thermal Enthalpies -1042.966292 Eh
Sum of electronic and thermal Free Energies -1043.054356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6070 0.1099 0.0720 0.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4371 -145.1099 -158.4398 20.2863 0.2288 0.1420

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