GENERAL INFO

Title: /vacuum/complexes ch3-agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 N 2 Ag 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: -413.143708114 Eh
Zero-point correction 0.108524 Eh
Thermal correction to Energy 0.116071 Eh
Thermal correction to Enthalpy 0.117015 Eh
Thermal correction to Gibbs Free Energy 0.074679 Eh
Sum of electronic and zero-point Energies -413.035184 Eh
Sum of electronic and thermal Energies -413.027637 Eh
Sum of electronic and thermal Enthalpies -413.026693 Eh
Sum of electronic and thermal Free Energies -413.069029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0577 -0.0025 -0.0009 9.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9892 -46.4110 -61.0048 -0.0104 -0.0033 -0.0002

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