GENERAL INFO

Title: 000012315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12858
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: -213.458156323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 0.3940 -0.9970 1.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4021 -33.8687 -33.4809 0.6268 -1.3692 2.0888

JOB |

Energies

Energy Value Units
SCF Done: -213.458126254 Eh
Zero-point correction 0.146153 Eh
Thermal correction to Energy 0.153344 Eh
Thermal correction to Enthalpy 0.154288 Eh
Thermal correction to Gibbs Free Energy 0.115614 Eh
Sum of electronic and zero-point Energies -213.311973 Eh
Sum of electronic and thermal Energies -213.304782 Eh
Sum of electronic and thermal Enthalpies -213.303838 Eh
Sum of electronic and thermal Free Energies -213.342512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.2905 1.0320 1.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3738 -33.4675 -33.9968 -0.4616 1.4033 2.1418

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