GENERAL INFO

Title: 000017353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1040.14634498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5363 4.2021 3.7809 6.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1828 -145.0481 -149.4188 10.0152 12.5188 -3.2135

JOB |

Energies

Energy Value Units
SCF Done: -1040.14625087 Eh
Zero-point correction 0.417934 Eh
Thermal correction to Energy 0.441233 Eh
Thermal correction to Enthalpy 0.442177 Eh
Thermal correction to Gibbs Free Energy 0.363014 Eh
Sum of electronic and zero-point Energies -1039.728317 Eh
Sum of electronic and thermal Energies -1039.705018 Eh
Sum of electronic and thermal Enthalpies -1039.704074 Eh
Sum of electronic and thermal Free Energies -1039.783236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6167 -5.6142 0.1444 6.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8582 -149.3828 -144.2258 -17.3968 -1.3740 -1.6330

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