GENERAL INFO

Title: 000161283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -690.930872306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5671 -1.5036 -2.1395 2.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3329 -91.9146 -95.7157 3.9616 2.9806 -4.1465

JOB |

Energies

Energy Value Units
SCF Done: -690.930860002 Eh
Zero-point correction 0.293944 Eh
Thermal correction to Energy 0.310055 Eh
Thermal correction to Enthalpy 0.310999 Eh
Thermal correction to Gibbs Free Energy 0.247790 Eh
Sum of electronic and zero-point Energies -690.636916 Eh
Sum of electronic and thermal Energies -690.620805 Eh
Sum of electronic and thermal Enthalpies -690.619861 Eh
Sum of electronic and thermal Free Energies -690.683070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 1.1894 2.3382 2.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5909 -90.7295 -96.6480 -3.4980 -3.0568 -3.2473

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