GENERAL INFO

Title: /vacuum/complexes fenilno2snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 13 N 1 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.297932779 Eh
Zero-point correction 0.201092 Eh
Thermal correction to Energy 0.217612 Eh
Thermal correction to Enthalpy 0.218556 Eh
Thermal correction to Gibbs Free Energy 0.152872 Eh
Sum of electronic and zero-point Energies -559.096840 Eh
Sum of electronic and thermal Energies -559.080321 Eh
Sum of electronic and thermal Enthalpies -559.079377 Eh
Sum of electronic and thermal Free Energies -559.145061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1462 -0.0001 -0.0293 6.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7669 -86.0426 -90.3213 -0.0009 0.0915 0.0008

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