GENERAL INFO

Title: 000050259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 2
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: -751.467916822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0416 -2.5575 -2.9704 4.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5685 -101.5349 -108.0349 9.0899 7.2507 -0.6685

JOB |

Energies

Energy Value Units
SCF Done: -751.467871283 Eh
Zero-point correction 0.342398 Eh
Thermal correction to Energy 0.361725 Eh
Thermal correction to Enthalpy 0.362669 Eh
Thermal correction to Gibbs Free Energy 0.292926 Eh
Sum of electronic and zero-point Energies -751.125474 Eh
Sum of electronic and thermal Energies -751.106146 Eh
Sum of electronic and thermal Enthalpies -751.105202 Eh
Sum of electronic and thermal Free Energies -751.174945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8064 2.9619 -2.7374 4.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7486 -103.7261 -107.3726 11.1825 -6.8723 1.5642

Report data Creative Commons License
This HTML file Creative Commons License