GENERAL INFO

Title: 000070738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -365.690534435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2988 0.0006 -0.5823 3.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7977 -47.9534 -57.2087 0.0022 -0.8491 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -365.690535756 Eh
Zero-point correction 0.170331 Eh
Thermal correction to Energy 0.179091 Eh
Thermal correction to Enthalpy 0.180035 Eh
Thermal correction to Gibbs Free Energy 0.135826 Eh
Sum of electronic and zero-point Energies -365.520205 Eh
Sum of electronic and thermal Energies -365.511445 Eh
Sum of electronic and thermal Enthalpies -365.510500 Eh
Sum of electronic and thermal Free Energies -365.554710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3004 0.0000 0.5730 3.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9956 -47.9534 -57.1957 0.0009 -0.9131 0.0007

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