GENERAL INFO

Title: 000147030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.363619975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4184 0.1471 -3.8977 4.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0859 -97.1114 -110.7595 -3.7025 -15.9402 1.3312

JOB |

Energies

Energy Value Units
SCF Done: -730.363589101 Eh
Zero-point correction 0.337142 Eh
Thermal correction to Energy 0.354005 Eh
Thermal correction to Enthalpy 0.354949 Eh
Thermal correction to Gibbs Free Energy 0.291113 Eh
Sum of electronic and zero-point Energies -730.026447 Eh
Sum of electronic and thermal Energies -730.009584 Eh
Sum of electronic and thermal Enthalpies -730.008640 Eh
Sum of electronic and thermal Free Energies -730.072476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9182 2.9753 1.9226 4.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9793 -104.0671 -101.0026 -12.9623 -11.6542 -3.8742

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