GENERAL INFO

Title: 000087019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57207
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: -612.437928174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0400 -3.3407 3.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7795 -74.8218 -94.2505 -0.0341 0.0126 -1.1691

JOB |

Energies

Energy Value Units
SCF Done: -612.437887932 Eh
Zero-point correction 0.238417 Eh
Thermal correction to Energy 0.251610 Eh
Thermal correction to Enthalpy 0.252554 Eh
Thermal correction to Gibbs Free Energy 0.194196 Eh
Sum of electronic and zero-point Energies -612.199471 Eh
Sum of electronic and thermal Energies -612.186278 Eh
Sum of electronic and thermal Enthalpies -612.185334 Eh
Sum of electronic and thermal Free Energies -612.243692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.6449 3.2784 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7806 -75.1606 -94.0168 0.1007 0.0087 2.8154

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