GENERAL INFO

Title: 000024874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -213.469380202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -0.2236 1.2101 1.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4898 -31.4321 -35.2886 -0.4623 1.1071 -1.8801

JOB |

Energies

Energy Value Units
SCF Done: -213.469372942 Eh
Zero-point correction 0.146022 Eh
Thermal correction to Energy 0.153193 Eh
Thermal correction to Enthalpy 0.154137 Eh
Thermal correction to Gibbs Free Energy 0.115976 Eh
Sum of electronic and zero-point Energies -213.323351 Eh
Sum of electronic and thermal Energies -213.316180 Eh
Sum of electronic and thermal Enthalpies -213.315236 Eh
Sum of electronic and thermal Free Energies -213.353397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 0.2573 1.2033 1.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5136 -31.3091 -35.4526 -0.4662 -1.0562 1.7770

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