GENERAL INFO

Title: 000273809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N
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: -751.075065933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7573 -1.8754 0.0056 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8184 -97.5146 -118.4961 -4.8734 -0.4747 0.2719

JOB |

Energies

Energy Value Units
SCF Done: -751.075079142 Eh
Zero-point correction 0.319662 Eh
Thermal correction to Energy 0.335856 Eh
Thermal correction to Enthalpy 0.336800 Eh
Thermal correction to Gibbs Free Energy 0.276282 Eh
Sum of electronic and zero-point Energies -750.755417 Eh
Sum of electronic and thermal Energies -750.739223 Eh
Sum of electronic and thermal Enthalpies -750.738279 Eh
Sum of electronic and thermal Free Energies -750.798797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 1.8824 -0.0034 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9458 -97.7482 -118.4945 5.2468 0.4937 0.3004

Report data Creative Commons License
This HTML file Creative Commons License