GENERAL INFO

Title: /NHEt2/NHEt2_C1_4 NHEt2_C1_4f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322378
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: -212.314590345 Eh
Zero-point correction 0.152919 Eh
Thermal correction to Energy 0.159670 Eh
Thermal correction to Enthalpy 0.160614 Eh
Thermal correction to Gibbs Free Energy 0.122886 Eh
Sum of electronic and zero-point Energies -212.860454 Eh
Sum of electronic and thermal Energies -212.853704 Eh
Sum of electronic and thermal Enthalpies -212.852759 Eh
Sum of electronic and thermal Free Energies -212.890488 Eh

alpha-alpha T2 = 0.2789987976e-01 E2 = -0.8331370684e-01
alpha-beta T2 = 0.1741509318e+00 E2 = -0.5321558920e+00
beta-beta T2 = 0.2789987976e-01 E2 = -0.8331370684e-01
ANorm 0.1568407276e+01
E2 -0.6987833057e+00
EUMP2 -0.21301337365048e+03
Energy Value Units
H3CC 1.09307784 Eh
H4CC 1.09611201 Eh
H3ACC 110.87407323 Eh
H3BCC 110.7168708 Eh
H3CCC 110.18057949 Eh
H4ACC 110.38305352 Eh
H4BCC 111.8606379 Eh
H4CCC 110.63561173 Eh
H3ACCN 181.77238762 Eh
H3BCCN 62.21774485 Eh
H3CCCN -57.46444368 Eh
H4ACCN -183.57346795 Eh
H4BCCN -63.58693515 Eh
H4CCCN 57.03610306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 0.9662 0.4349 1.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3654 -37.1873 -32.7833 -1.5072 -0.0399 -0.8121

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