GENERAL INFO

Title: /vacuum/complexes ofenosnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 13 O 1 Sn 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: -352.928997494 Eh
Zero-point correction 0.180094 Eh
Thermal correction to Energy 0.193977 Eh
Thermal correction to Enthalpy 0.194921 Eh
Thermal correction to Gibbs Free Energy 0.135478 Eh
Sum of electronic and zero-point Energies -352.748903 Eh
Sum of electronic and thermal Energies -352.735021 Eh
Sum of electronic and thermal Enthalpies -352.734077 Eh
Sum of electronic and thermal Free Energies -352.793520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 0.0056 0.0442 0.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7432 -51.4843 -60.8368 -0.0321 0.5196 0.0049

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