GENERAL INFO

Title: 000026395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -729.227344127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0534 -1.7153 -0.2992 2.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0860 -88.1796 -107.7712 14.9521 -1.7067 1.5537

JOB |

Energies

Energy Value Units
SCF Done: -729.227352660 Eh
Zero-point correction 0.313848 Eh
Thermal correction to Energy 0.331330 Eh
Thermal correction to Enthalpy 0.332274 Eh
Thermal correction to Gibbs Free Energy 0.267378 Eh
Sum of electronic and zero-point Energies -728.913505 Eh
Sum of electronic and thermal Energies -728.896022 Eh
Sum of electronic and thermal Enthalpies -728.895078 Eh
Sum of electronic and thermal Free Energies -728.959975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0484 -1.7379 0.1506 2.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1836 -88.0741 -108.0579 -15.1884 -2.5372 -0.6732

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