GENERAL INFO

Title: 000288753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.380965034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3753 0.3826 0.1435 0.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2153 -94.2478 -102.5482 -4.1023 -1.0955 2.8473

JOB |

Energies

Energy Value Units
SCF Done: -730.380946391 Eh
Zero-point correction 0.335650 Eh
Thermal correction to Energy 0.353138 Eh
Thermal correction to Enthalpy 0.354082 Eh
Thermal correction to Gibbs Free Energy 0.290477 Eh
Sum of electronic and zero-point Energies -730.045297 Eh
Sum of electronic and thermal Energies -730.027809 Eh
Sum of electronic and thermal Enthalpies -730.026865 Eh
Sum of electronic and thermal Free Energies -730.090469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4606 0.3076 0.0247 0.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9583 -95.5149 -103.4307 -4.4412 0.0567 -0.0392

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