GENERAL INFO

Title: 000150876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -212.216093402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 0.1684 -1.5838 1.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6150 -31.1767 -33.4792 0.2371 0.5084 0.7933

JOB |

Energies

Energy Value Units
SCF Done: -212.216067266 Eh
Zero-point correction 0.123310 Eh
Thermal correction to Energy 0.129190 Eh
Thermal correction to Enthalpy 0.130134 Eh
Thermal correction to Gibbs Free Energy 0.094587 Eh
Sum of electronic and zero-point Energies -212.092757 Eh
Sum of electronic and thermal Energies -212.086877 Eh
Sum of electronic and thermal Enthalpies -212.085933 Eh
Sum of electronic and thermal Free Energies -212.121480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 -0.1065 1.5917 1.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5987 -30.9697 -33.7860 -0.3350 0.3052 -0.2845

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