GENERAL INFO

Title: 000146674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2
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: -612.471672043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4243 1.3724 -0.2010 1.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6707 -83.6455 -84.7153 10.4534 8.0046 0.1589

JOB |

Energies

Energy Value Units
SCF Done: -612.471654655 Eh
Zero-point correction 0.238388 Eh
Thermal correction to Energy 0.252205 Eh
Thermal correction to Enthalpy 0.253149 Eh
Thermal correction to Gibbs Free Energy 0.196709 Eh
Sum of electronic and zero-point Energies -612.233267 Eh
Sum of electronic and thermal Energies -612.219450 Eh
Sum of electronic and thermal Enthalpies -612.218506 Eh
Sum of electronic and thermal Free Energies -612.274945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2823 -0.4208 -1.3589 1.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2014 -84.9928 -85.9850 5.5044 -8.3660 0.8134

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