GENERAL INFO

Title: /vacuum/complexes h2oznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 O 1 Zn 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: -343.242896306 Eh
Zero-point correction 0.060076 Eh
Thermal correction to Energy 0.066558 Eh
Thermal correction to Enthalpy 0.067502 Eh
Thermal correction to Gibbs Free Energy 0.030340 Eh
Sum of electronic and zero-point Energies -343.182820 Eh
Sum of electronic and thermal Energies -343.176338 Eh
Sum of electronic and thermal Enthalpies -343.175394 Eh
Sum of electronic and thermal Free Energies -343.212556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3465 0.0012 -0.0007 4.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.3706 -20.7938 -24.7400 -0.0005 0.0023 0.0003

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