GENERAL INFO

Title: 000083053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52062
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: -612.459175111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8470 2.2155 -0.5979 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9119 -90.4703 -86.8366 5.8925 1.1863 -3.1496

JOB |

Energies

Energy Value Units
SCF Done: -612.459158332 Eh
Zero-point correction 0.237956 Eh
Thermal correction to Energy 0.251522 Eh
Thermal correction to Enthalpy 0.252466 Eh
Thermal correction to Gibbs Free Energy 0.195211 Eh
Sum of electronic and zero-point Energies -612.221202 Eh
Sum of electronic and thermal Energies -612.207636 Eh
Sum of electronic and thermal Enthalpies -612.206692 Eh
Sum of electronic and thermal Free Energies -612.263947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7942 2.2553 0.5150 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4149 -87.4526 -90.5016 4.3011 2.9332 -3.6909

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