GENERAL INFO

Title: 000053135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -964.943801847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 -0.3682 -2.6548 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4219 -140.9852 -134.0570 1.2145 -1.0931 -1.7702

JOB |

Energies

Energy Value Units
SCF Done: -964.943831677 Eh
Zero-point correction 0.412617 Eh
Thermal correction to Energy 0.436609 Eh
Thermal correction to Enthalpy 0.437553 Eh
Thermal correction to Gibbs Free Energy 0.356502 Eh
Sum of electronic and zero-point Energies -964.531214 Eh
Sum of electronic and thermal Energies -964.507223 Eh
Sum of electronic and thermal Enthalpies -964.506278 Eh
Sum of electronic and thermal Free Energies -964.587330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2498 1.0490 2.4587 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5988 -141.3642 -133.7041 -1.5315 2.4035 0.0772

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