GENERAL INFO

Title: 000022778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -689.725070222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 0.0761 0.2226 0.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8423 -104.4459 -91.6785 0.1095 -0.4056 4.8910

JOB |

Energies

Energy Value Units
SCF Done: -689.725075882 Eh
Zero-point correction 0.268152 Eh
Thermal correction to Energy 0.284306 Eh
Thermal correction to Enthalpy 0.285250 Eh
Thermal correction to Gibbs Free Energy 0.223328 Eh
Sum of electronic and zero-point Energies -689.456923 Eh
Sum of electronic and thermal Energies -689.440770 Eh
Sum of electronic and thermal Enthalpies -689.439825 Eh
Sum of electronic and thermal Free Energies -689.501748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.2351 0.0002 0.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8270 -89.9661 -106.1069 0.2389 -0.0004 0.0061

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