GENERAL INFO

Title: /vacuum/ligands nme3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 N 1
Calculation type: Single point TS
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -174.485432500 Eh
Zero-point correction 0.120993 Eh
Thermal correction to Energy 0.126331 Eh
Thermal correction to Enthalpy 0.127276 Eh
Thermal correction to Gibbs Free Energy 0.094810 Eh
Sum of electronic and zero-point Energies -174.364439 Eh
Sum of electronic and thermal Energies -174.359101 Eh
Sum of electronic and thermal Enthalpies -174.358157 Eh
Sum of electronic and thermal Free Energies -174.390623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5979 0.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7203 -26.7203 -30.6728 0.0000 0.0000 0.0000

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