GENERAL INFO

Title: 000085899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53959
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: -690.954661204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5577 2.1414 -0.1703 2.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4950 -100.8093 -90.3548 -1.0586 2.9241 -0.2298

JOB |

Energies

Energy Value Units
SCF Done: -690.954580523 Eh
Zero-point correction 0.294645 Eh
Thermal correction to Energy 0.310478 Eh
Thermal correction to Enthalpy 0.311422 Eh
Thermal correction to Gibbs Free Energy 0.249470 Eh
Sum of electronic and zero-point Energies -690.659935 Eh
Sum of electronic and thermal Energies -690.644103 Eh
Sum of electronic and thermal Enthalpies -690.643159 Eh
Sum of electronic and thermal Free Energies -690.705111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5365 2.1055 -0.5020 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2810 -100.8609 -90.8794 -0.1307 3.7690 1.6758

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