GENERAL INFO

Title: 000018331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15583
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: -690.954466539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2660 0.3856 -0.3720 4.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8848 -96.6020 -99.5009 11.7178 0.7590 0.6419

JOB |

Energies

Energy Value Units
SCF Done: -690.954470609 Eh
Zero-point correction 0.293545 Eh
Thermal correction to Energy 0.309720 Eh
Thermal correction to Enthalpy 0.310664 Eh
Thermal correction to Gibbs Free Energy 0.249884 Eh
Sum of electronic and zero-point Energies -690.660926 Eh
Sum of electronic and thermal Energies -690.644751 Eh
Sum of electronic and thermal Enthalpies -690.643806 Eh
Sum of electronic and thermal Free Energies -690.704586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2488 0.5721 0.3218 4.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2242 -97.6874 -99.5550 -11.3803 0.2324 -0.4776

Report data Creative Commons License
This HTML file Creative Commons License