GENERAL INFO

Title: 000018539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13450
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: -612.491543025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9469 -0.3072 0.0073 0.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7821 -78.0099 -93.1028 -5.3857 -0.1762 0.3731

JOB |

Energies

Energy Value Units
SCF Done: -612.491539428 Eh
Zero-point correction 0.241295 Eh
Thermal correction to Energy 0.253262 Eh
Thermal correction to Enthalpy 0.254206 Eh
Thermal correction to Gibbs Free Energy 0.203780 Eh
Sum of electronic and zero-point Energies -612.250244 Eh
Sum of electronic and thermal Energies -612.238278 Eh
Sum of electronic and thermal Enthalpies -612.237334 Eh
Sum of electronic and thermal Free Energies -612.287759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9452 0.3124 -0.0055 0.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8789 -78.0913 -93.1027 5.4259 0.1529 0.3768

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