GENERAL INFO

Title: 000157566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94985
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: -1005.38583849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 0.8888 1.1318 1.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7604 -141.2813 -143.7005 -3.3175 -5.9019 -6.7935

JOB |

Energies

Energy Value Units
SCF Done: -1005.38573368 Eh
Zero-point correction 0.457642 Eh
Thermal correction to Energy 0.484644 Eh
Thermal correction to Enthalpy 0.485589 Eh
Thermal correction to Gibbs Free Energy 0.397406 Eh
Sum of electronic and zero-point Energies -1004.928092 Eh
Sum of electronic and thermal Energies -1004.901089 Eh
Sum of electronic and thermal Enthalpies -1004.900145 Eh
Sum of electronic and thermal Free Energies -1004.988327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1704 0.5987 1.3166 1.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4368 -136.9435 -147.5292 3.8771 5.9592 -4.3121

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