GENERAL INFO

Title: /vacuum/complexes ofenotame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 16 O 1 Ta 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -446.455883896 Eh
Zero-point correction 0.214099 Eh
Thermal correction to Energy 0.229377 Eh
Thermal correction to Enthalpy 0.230321 Eh
Thermal correction to Gibbs Free Energy 0.170399 Eh
Sum of electronic and zero-point Energies -446.241785 Eh
Sum of electronic and thermal Energies -446.226507 Eh
Sum of electronic and thermal Enthalpies -446.225563 Eh
Sum of electronic and thermal Free Energies -446.285485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3153 -0.0012 -0.0006 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7915 -67.9132 -79.1235 0.0019 0.0007 0.0003

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