GENERAL INFO

Title: 000016188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1002.91051499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1411 0.3083 0.6032 5.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4153 -138.3191 -140.1140 10.0934 -12.0236 3.0969

JOB |

Energies

Energy Value Units
SCF Done: -1002.91055669 Eh
Zero-point correction 0.419935 Eh
Thermal correction to Energy 0.442593 Eh
Thermal correction to Enthalpy 0.443538 Eh
Thermal correction to Gibbs Free Energy 0.368956 Eh
Sum of electronic and zero-point Energies -1002.490622 Eh
Sum of electronic and thermal Energies -1002.467963 Eh
Sum of electronic and thermal Enthalpies -1002.467019 Eh
Sum of electronic and thermal Free Energies -1002.541601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1341 0.3347 -0.6473 5.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4978 -138.2753 -140.1332 -10.2744 -12.0536 -3.1454

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