GENERAL INFO

Title: 000160881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 1
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: -889.826305046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6833 -1.8294 0.4375 5.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0028 -126.3095 -135.8917 -4.6648 0.5353 -4.7475

JOB |

Energies

Energy Value Units
SCF Done: -889.826247948 Eh
Zero-point correction 0.408054 Eh
Thermal correction to Energy 0.430338 Eh
Thermal correction to Enthalpy 0.431283 Eh
Thermal correction to Gibbs Free Energy 0.357708 Eh
Sum of electronic and zero-point Energies -889.418194 Eh
Sum of electronic and thermal Energies -889.395910 Eh
Sum of electronic and thermal Enthalpies -889.394965 Eh
Sum of electronic and thermal Free Energies -889.468540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7806 -1.6041 -0.2076 5.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1308 -124.7793 -136.7534 4.0128 -0.0466 3.7185

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