GENERAL INFO

Title: 000017567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11624
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: -212.253916821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1361 0.0000 -1.8459 2.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2017 -32.8600 -32.2488 0.0005 -4.7630 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -212.253923388 Eh
Zero-point correction 0.122851 Eh
Thermal correction to Energy 0.129368 Eh
Thermal correction to Enthalpy 0.130313 Eh
Thermal correction to Gibbs Free Energy 0.093227 Eh
Sum of electronic and zero-point Energies -212.131073 Eh
Sum of electronic and thermal Energies -212.124555 Eh
Sum of electronic and thermal Enthalpies -212.123611 Eh
Sum of electronic and thermal Free Energies -212.160696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0906 -0.0002 1.8731 2.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1195 -32.8600 -32.6132 -0.0004 4.9243 -0.0001

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