GENERAL INFO

Title: 000003007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.943053587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 -0.8364 -0.9442 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2737 -56.0833 -63.5569 4.5848 1.9319 2.0287

JOB |

Energies

Energy Value Units
SCF Done: -404.943063063 Eh
Zero-point correction 0.198323 Eh
Thermal correction to Energy 0.208436 Eh
Thermal correction to Enthalpy 0.209380 Eh
Thermal correction to Gibbs Free Energy 0.162412 Eh
Sum of electronic and zero-point Energies -404.744740 Eh
Sum of electronic and thermal Energies -404.734627 Eh
Sum of electronic and thermal Enthalpies -404.733683 Eh
Sum of electronic and thermal Free Energies -404.780651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4667 -0.9261 0.8384 1.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1135 -55.9836 -63.9824 -4.6490 1.2178 -1.0308

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