GENERAL INFO

Title: 000046308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -926.948961654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6785 1.4282 -0.2697 3.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8957 -138.2928 -125.3478 1.1480 8.4682 5.9499

JOB |

Energies

Energy Value Units
SCF Done: -926.948951059 Eh
Zero-point correction 0.406207 Eh
Thermal correction to Energy 0.428863 Eh
Thermal correction to Enthalpy 0.429807 Eh
Thermal correction to Gibbs Free Energy 0.355697 Eh
Sum of electronic and zero-point Energies -926.542744 Eh
Sum of electronic and thermal Energies -926.520088 Eh
Sum of electronic and thermal Enthalpies -926.519144 Eh
Sum of electronic and thermal Free Energies -926.593254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6793 -0.2305 -1.4337 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0086 -124.9950 -138.6336 8.1728 -0.8465 -5.4695

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