GENERAL INFO

Title: 000080656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1005.45684890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1279 0.4347 -1.5024 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1722 -147.4617 -144.8859 0.8184 -1.5245 -3.2755

JOB |

Energies

Energy Value Units
SCF Done: -1005.45689283 Eh
Zero-point correction 0.464254 Eh
Thermal correction to Energy 0.489945 Eh
Thermal correction to Enthalpy 0.490889 Eh
Thermal correction to Gibbs Free Energy 0.403607 Eh
Sum of electronic and zero-point Energies -1004.992639 Eh
Sum of electronic and thermal Energies -1004.966948 Eh
Sum of electronic and thermal Enthalpies -1004.966004 Eh
Sum of electronic and thermal Free Energies -1005.053286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1193 -1.5577 0.1481 1.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2654 -142.8968 -149.3442 -2.3885 -0.1149 1.4406

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