GENERAL INFO

Title: 000207683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -804.374418115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1755 4.5307 -0.7718 4.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4639 -99.3763 -108.3166 1.6885 3.8067 -6.4409

JOB |

Energies

Energy Value Units
SCF Done: -804.374370201 Eh
Zero-point correction 0.315641 Eh
Thermal correction to Energy 0.335910 Eh
Thermal correction to Enthalpy 0.336854 Eh
Thermal correction to Gibbs Free Energy 0.264825 Eh
Sum of electronic and zero-point Energies -804.058729 Eh
Sum of electronic and thermal Energies -804.038460 Eh
Sum of electronic and thermal Enthalpies -804.037516 Eh
Sum of electronic and thermal Free Energies -804.109545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5025 4.4956 0.1805 4.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3084 -96.6473 -110.2539 -0.0888 2.4864 5.7352

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