GENERAL INFO

Title: 000214395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N
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: -640.426278013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1451 -0.4259 -0.6762 0.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4742 -95.6560 -98.3208 1.0731 -1.1666 1.3245

JOB |

Energies

Energy Value Units
SCF Done: -640.426280660 Eh
Zero-point correction 0.364278 Eh
Thermal correction to Energy 0.382690 Eh
Thermal correction to Enthalpy 0.383634 Eh
Thermal correction to Gibbs Free Energy 0.315343 Eh
Sum of electronic and zero-point Energies -640.062003 Eh
Sum of electronic and thermal Energies -640.043591 Eh
Sum of electronic and thermal Enthalpies -640.042647 Eh
Sum of electronic and thermal Free Energies -640.110937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1518 -0.2534 0.7563 0.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7791 -96.1603 -97.6133 -0.6518 -1.0336 -1.4565

Report data Creative Commons License
This HTML file Creative Commons License