GENERAL INFO

Title: 000024361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16767
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: -729.255113314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3321 -3.6966 -0.0772 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4578 -114.5929 -97.8103 -0.3333 1.1721 -3.2685

JOB |

Energies

Energy Value Units
SCF Done: -729.255037451 Eh
Zero-point correction 0.314943 Eh
Thermal correction to Energy 0.331978 Eh
Thermal correction to Enthalpy 0.332922 Eh
Thermal correction to Gibbs Free Energy 0.268745 Eh
Sum of electronic and zero-point Energies -728.940094 Eh
Sum of electronic and thermal Energies -728.923059 Eh
Sum of electronic and thermal Enthalpies -728.922115 Eh
Sum of electronic and thermal Free Energies -728.986293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7789 2.4520 -2.1169 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6721 -102.3639 -107.9599 -2.3818 2.2085 7.7534

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