GENERAL INFO

Title: 000075530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -519.129248793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1342 -0.3973 0.0079 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3628 -67.9515 -84.1409 1.6831 -0.0243 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -519.129256164 Eh
Zero-point correction 0.216754 Eh
Thermal correction to Energy 0.228213 Eh
Thermal correction to Enthalpy 0.229157 Eh
Thermal correction to Gibbs Free Energy 0.179312 Eh
Sum of electronic and zero-point Energies -518.912502 Eh
Sum of electronic and thermal Energies -518.901043 Eh
Sum of electronic and thermal Enthalpies -518.900099 Eh
Sum of electronic and thermal Free Energies -518.949944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1374 -0.3711 -0.0092 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4999 -67.9858 -84.1410 -1.5301 -0.0331 0.0264

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