GENERAL INFO

Title: 000138537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.262318414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 1.7291 -0.0582 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5640 -73.3788 -95.4202 -0.9300 -0.8522 -1.3732

JOB |

Energies

Energy Value Units
SCF Done: -595.262309168 Eh
Zero-point correction 0.229261 Eh
Thermal correction to Energy 0.241336 Eh
Thermal correction to Enthalpy 0.242280 Eh
Thermal correction to Gibbs Free Energy 0.190538 Eh
Sum of electronic and zero-point Energies -595.033048 Eh
Sum of electronic and thermal Energies -595.020973 Eh
Sum of electronic and thermal Enthalpies -595.020029 Eh
Sum of electronic and thermal Free Energies -595.071772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6774 -1.7272 0.0035 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7529 -73.3772 -95.4776 -1.0998 1.0364 0.5266

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