GENERAL INFO

Title: 000280677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18NP
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: -977.412448300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 0.6282 -2.5700 2.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2755 -100.4557 -109.3361 -2.3621 2.8733 7.0161

JOB |

Energies

Energy Value Units
SCF Done: -977.412467569 Eh
Zero-point correction 0.289278 Eh
Thermal correction to Energy 0.306481 Eh
Thermal correction to Enthalpy 0.307425 Eh
Thermal correction to Gibbs Free Energy 0.241888 Eh
Sum of electronic and zero-point Energies -977.123190 Eh
Sum of electronic and thermal Energies -977.105986 Eh
Sum of electronic and thermal Enthalpies -977.105042 Eh
Sum of electronic and thermal Free Energies -977.170580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4854 0.2881 2.6243 2.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2252 -98.8987 -110.5965 2.0432 2.5912 -5.4056

Report data Creative Commons License
This HTML file Creative Commons License