GENERAL INFO

Title: 000226618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O3
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: -1080.57407724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9590 -2.3332 0.6117 3.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0276 -149.2473 -153.4135 -11.4137 -25.7858 4.5587

JOB |

Energies

Energy Value Units
SCF Done: -1080.57408117 Eh
Zero-point correction 0.470635 Eh
Thermal correction to Energy 0.494864 Eh
Thermal correction to Enthalpy 0.495808 Eh
Thermal correction to Gibbs Free Energy 0.418676 Eh
Sum of electronic and zero-point Energies -1080.103447 Eh
Sum of electronic and thermal Energies -1080.079218 Eh
Sum of electronic and thermal Enthalpies -1080.078273 Eh
Sum of electronic and thermal Free Energies -1080.155405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9230 2.3700 -0.6414 3.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6098 -149.5489 -153.9031 12.9588 25.8805 3.9436

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