GENERAL INFO

Title: 000190042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1
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: -676.083400168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2527 0.2416 -0.2640 1.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1141 -103.0019 -97.5798 -1.1039 0.0129 -0.3775

JOB |

Energies

Energy Value Units
SCF Done: -676.083423974 Eh
Zero-point correction 0.329901 Eh
Thermal correction to Energy 0.345167 Eh
Thermal correction to Enthalpy 0.346111 Eh
Thermal correction to Gibbs Free Energy 0.286261 Eh
Sum of electronic and zero-point Energies -675.753523 Eh
Sum of electronic and thermal Energies -675.738257 Eh
Sum of electronic and thermal Enthalpies -675.737313 Eh
Sum of electronic and thermal Free Energies -675.797163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2523 0.0768 -0.3518 1.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4448 -102.3111 -98.2287 -1.1395 0.5620 1.7897

Report data Creative Commons License
This HTML file Creative Commons License