GENERAL INFO

Title: 000011604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -249.088238581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3429 3.3055 0.3320 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6523 -35.8369 -34.0525 6.9066 0.0733 0.3133

JOB |

Energies

Energy Value Units
SCF Done: -249.088227184 Eh
Zero-point correction 0.105451 Eh
Thermal correction to Energy 0.112257 Eh
Thermal correction to Enthalpy 0.113201 Eh
Thermal correction to Gibbs Free Energy 0.074384 Eh
Sum of electronic and zero-point Energies -248.982776 Eh
Sum of electronic and thermal Energies -248.975970 Eh
Sum of electronic and thermal Enthalpies -248.975026 Eh
Sum of electronic and thermal Free Energies -249.013843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0710 3.4913 0.2179 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8481 -37.3970 -34.0660 7.8651 -0.1980 0.5006

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