GENERAL INFO

Title: 000009882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 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: -675.128908939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7407 0.9796 -1.2143 1.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7679 -100.9866 -96.4649 0.0155 -2.8825 -0.7259

JOB |

Energies

Energy Value Units
SCF Done: -675.128922646 Eh
Zero-point correction 0.319633 Eh
Thermal correction to Energy 0.336181 Eh
Thermal correction to Enthalpy 0.337125 Eh
Thermal correction to Gibbs Free Energy 0.275397 Eh
Sum of electronic and zero-point Energies -674.809290 Eh
Sum of electronic and thermal Energies -674.792741 Eh
Sum of electronic and thermal Enthalpies -674.791797 Eh
Sum of electronic and thermal Free Energies -674.853526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7458 -0.7474 1.3661 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7592 -101.0304 -96.2355 0.9243 3.1582 0.1026

Report data Creative Commons License
This HTML file Creative Commons License