GENERAL INFO

Title: 000044708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -639.239230015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1178 -0.1011 0.3018 0.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5043 -95.8058 -96.4772 -3.5032 -3.0243 1.9526

JOB |

Energies

Energy Value Units
SCF Done: -639.239206957 Eh
Zero-point correction 0.344752 Eh
Thermal correction to Energy 0.361047 Eh
Thermal correction to Enthalpy 0.361991 Eh
Thermal correction to Gibbs Free Energy 0.300628 Eh
Sum of electronic and zero-point Energies -638.894455 Eh
Sum of electronic and thermal Energies -638.878160 Eh
Sum of electronic and thermal Enthalpies -638.877216 Eh
Sum of electronic and thermal Free Energies -638.938579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1102 0.1113 -0.3010 0.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9570 -96.3444 -96.4585 3.6947 3.2128 1.7178

Report data Creative Commons License
This HTML file Creative Commons License