GENERAL INFO

Title: 000007304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4536
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: -249.122027160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3481 0.0001 -0.0200 2.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1940 -32.6257 -40.3452 0.0015 0.0957 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -249.122027131 Eh
Zero-point correction 0.108306 Eh
Thermal correction to Energy 0.113971 Eh
Thermal correction to Enthalpy 0.114915 Eh
Thermal correction to Gibbs Free Energy 0.079094 Eh
Sum of electronic and zero-point Energies -249.013721 Eh
Sum of electronic and thermal Energies -249.008056 Eh
Sum of electronic and thermal Enthalpies -249.007112 Eh
Sum of electronic and thermal Free Energies -249.042933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3481 0.0002 0.0235 2.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6421 -32.6257 -40.3453 -0.0017 0.0737 -0.0001

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