GENERAL INFO

Title: 000050694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32732
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: -804.402954475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5003 -1.7499 -0.6806 1.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4872 -108.9138 -108.6776 5.3899 -0.4921 1.2767

JOB |

Energies

Energy Value Units
SCF Done: -804.402902378 Eh
Zero-point correction 0.320876 Eh
Thermal correction to Energy 0.337694 Eh
Thermal correction to Enthalpy 0.338638 Eh
Thermal correction to Gibbs Free Energy 0.275353 Eh
Sum of electronic and zero-point Energies -804.082026 Eh
Sum of electronic and thermal Energies -804.065208 Eh
Sum of electronic and thermal Enthalpies -804.064264 Eh
Sum of electronic and thermal Free Energies -804.127549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4845 1.8147 0.4982 1.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2137 -108.7272 -109.0041 -4.5531 0.8835 1.2028

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