GENERAL INFO

Title: 000176427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -728.984863169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8845 1.8563 0.9916 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7936 -96.5462 -111.0906 -4.0943 0.2728 1.1178

JOB |

Energies

Energy Value Units
SCF Done: -728.984871109 Eh
Zero-point correction 0.301713 Eh
Thermal correction to Energy 0.316531 Eh
Thermal correction to Enthalpy 0.317475 Eh
Thermal correction to Gibbs Free Energy 0.261479 Eh
Sum of electronic and zero-point Energies -728.683158 Eh
Sum of electronic and thermal Energies -728.668340 Eh
Sum of electronic and thermal Enthalpies -728.667396 Eh
Sum of electronic and thermal Free Energies -728.723392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8564 1.8392 1.0465 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6728 -96.6085 -111.1191 -4.2748 -0.1853 1.4162

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