GENERAL INFO

Title: 000078485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53065
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: -213.460480207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0556 -0.4169 -1.0329 1.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1244 -31.9102 -35.5702 -0.4923 -0.4792 0.4679

JOB |

Energies

Energy Value Units
SCF Done: -213.460481126 Eh
Zero-point correction 0.145784 Eh
Thermal correction to Energy 0.152866 Eh
Thermal correction to Enthalpy 0.153810 Eh
Thermal correction to Gibbs Free Energy 0.115823 Eh
Sum of electronic and zero-point Energies -213.314697 Eh
Sum of electronic and thermal Energies -213.307615 Eh
Sum of electronic and thermal Enthalpies -213.306671 Eh
Sum of electronic and thermal Free Energies -213.344658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1062 -0.4563 1.0120 1.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0593 -31.8886 -35.6761 0.5288 -0.3456 -0.3029

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