GENERAL INFO

Title: 000030447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20803
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: -212.247655839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2108 0.8489 0.5095 1.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0274 -30.9949 -30.3896 -1.8207 -3.2032 1.0195

JOB |

Energies

Energy Value Units
SCF Done: -212.247639552 Eh
Zero-point correction 0.123135 Eh
Thermal correction to Energy 0.129966 Eh
Thermal correction to Enthalpy 0.130910 Eh
Thermal correction to Gibbs Free Energy 0.093239 Eh
Sum of electronic and zero-point Energies -212.124505 Eh
Sum of electronic and thermal Energies -212.117674 Eh
Sum of electronic and thermal Enthalpies -212.116729 Eh
Sum of electronic and thermal Free Energies -212.154400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2006 -0.9718 0.2455 1.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9910 -30.5075 -31.0032 -2.7751 2.5538 -0.9869

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