GENERAL INFO

Title: 000059030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.048728459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5505 -0.2187 -2.0740 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
229.2884 -88.4567 -96.9552 8.1765 -10.1628 1.6189

JOB |

Energies

Energy Value Units
SCF Done: -770.048636327 Eh
Zero-point correction 0.453252 Eh
Thermal correction to Energy 0.476341 Eh
Thermal correction to Enthalpy 0.477285 Eh
Thermal correction to Gibbs Free Energy 0.398143 Eh
Sum of electronic and zero-point Energies -769.595384 Eh
Sum of electronic and thermal Energies -769.572295 Eh
Sum of electronic and thermal Enthalpies -769.571351 Eh
Sum of electronic and thermal Free Energies -769.650493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7085 -1.1078 2.0592 2.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
229.5297 -88.2888 -97.2306 -9.1701 2.7035 1.5395

Report data Creative Commons License
This HTML file Creative Commons License