GENERAL INFO

Title: 000018054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15760
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: -404.943204610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 -0.1191 0.9446 1.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1917 -60.4043 -59.8342 -1.7535 -3.2624 -0.8346

JOB |

Energies

Energy Value Units
SCF Done: -404.943223051 Eh
Zero-point correction 0.198641 Eh
Thermal correction to Energy 0.208671 Eh
Thermal correction to Enthalpy 0.209615 Eh
Thermal correction to Gibbs Free Energy 0.163305 Eh
Sum of electronic and zero-point Energies -404.744582 Eh
Sum of electronic and thermal Energies -404.734552 Eh
Sum of electronic and thermal Enthalpies -404.733608 Eh
Sum of electronic and thermal Free Energies -404.779918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8544 0.0857 -0.9444 1.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3641 -60.5231 -59.8260 1.8564 2.9890 -0.8277

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