GENERAL INFO

Title: 000052549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -614.831682661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3975 1.3897 0.0710 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6201 -79.3067 -95.4535 8.1888 -8.0512 -1.8365

JOB |

Energies

Energy Value Units
SCF Done: -614.831685383 Eh
Zero-point correction 0.282542 Eh
Thermal correction to Energy 0.297336 Eh
Thermal correction to Enthalpy 0.298280 Eh
Thermal correction to Gibbs Free Energy 0.239107 Eh
Sum of electronic and zero-point Energies -614.549143 Eh
Sum of electronic and thermal Energies -614.534349 Eh
Sum of electronic and thermal Enthalpies -614.533405 Eh
Sum of electronic and thermal Free Energies -614.592578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4684 -1.3685 -0.0487 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4069 -80.5200 -95.2282 7.8381 8.7296 2.7002

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