GENERAL INFO

Title: 000153195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1080.58058451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4697 -2.0353 -3.9546 7.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5474 -141.2105 -157.8598 -3.9620 -11.3357 -8.0880

JOB |

Energies

Energy Value Units
SCF Done: -1080.58056178 Eh
Zero-point correction 0.472772 Eh
Thermal correction to Energy 0.496439 Eh
Thermal correction to Enthalpy 0.497383 Eh
Thermal correction to Gibbs Free Energy 0.420969 Eh
Sum of electronic and zero-point Energies -1080.107790 Eh
Sum of electronic and thermal Energies -1080.084123 Eh
Sum of electronic and thermal Enthalpies -1080.083179 Eh
Sum of electronic and thermal Free Energies -1080.159593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4458 2.0857 3.9611 7.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9570 -141.3352 -158.0363 4.7024 11.9930 -8.2861

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