GENERAL INFO

Title: /NHEt2/NHEt2_C1_2 NHEt2_C1_2f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322382
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H11N
Calculation type: Single point Minimum
Method(s): RMP2-FC
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 NOp

JOB |

Energies

Energy Value Units
SCF Done: -212.310028519 Eh
Zero-point correction 0.152885 Eh
Thermal correction to Energy 0.159590 Eh
Thermal correction to Enthalpy 0.160534 Eh
Thermal correction to Gibbs Free Energy 0.122969 Eh
Sum of electronic and zero-point Energies -212.856229 Eh
Sum of electronic and thermal Energies -212.849524 Eh
Sum of electronic and thermal Enthalpies -212.848579 Eh
Sum of electronic and thermal Free Energies -212.886145 Eh

alpha-alpha T2 = 0.2793244906e-01 E2 = -0.8337856191e-01
alpha-beta T2 = 0.1742082070e+00 E2 = -0.5323276377e+00
beta-beta T2 = 0.2793244906e-01 E2 = -0.8337856191e-01
ANorm 0.1568485324e+01
E2 -0.6990847615e+00
EUMP2 -0.21300911328030e+03
Energy Value Units
H3CC 1.0965422 Eh
H4CC 1.09631649 Eh
H3ACC 111.70280953 Eh
H3BCC 110.88438375 Eh
H3CCC 110.11693394 Eh
H4ACC 111.8632587 Eh
H4BCC 110.1888435 Eh
H4CCC 110.66273339 Eh
H3ACCN 64.08979188 Eh
H3BCCN -56.78963194 Eh
H3CCCN -176.33659185 Eh
H4ACCN -60.76869637 Eh
H4BCCN 59.49589711 Eh
H4CCCN 178.22902723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 1.1630 0.1494 1.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4478 -39.0844 -32.6909 0.0060 -0.1147 -0.0107

Report data Creative Commons License
This HTML file Creative Commons License