GENERAL INFO

Title: 000271835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.666347364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 -0.1218 1.4037 1.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2096 -87.2082 -101.1535 -3.0909 3.8768 -0.2678

JOB |

Energies

Energy Value Units
SCF Done: -635.666394109 Eh
Zero-point correction 0.275202 Eh
Thermal correction to Energy 0.290904 Eh
Thermal correction to Enthalpy 0.291849 Eh
Thermal correction to Gibbs Free Energy 0.232870 Eh
Sum of electronic and zero-point Energies -635.391192 Eh
Sum of electronic and thermal Energies -635.375490 Eh
Sum of electronic and thermal Enthalpies -635.374545 Eh
Sum of electronic and thermal Free Energies -635.433524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -0.3599 1.3618 1.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6350 -87.0430 -100.9876 -4.1152 3.3229 1.8333

Report data Creative Commons License
This HTML file Creative Commons License