GENERAL INFO

Title: 000278887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O
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: -729.268336781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3366 -2.3742 -0.2278 2.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2875 -120.3700 -97.2391 9.7821 1.0893 -3.9645

JOB |

Energies

Energy Value Units
SCF Done: -729.268397458 Eh
Zero-point correction 0.317077 Eh
Thermal correction to Energy 0.333760 Eh
Thermal correction to Enthalpy 0.334704 Eh
Thermal correction to Gibbs Free Energy 0.271592 Eh
Sum of electronic and zero-point Energies -728.951320 Eh
Sum of electronic and thermal Energies -728.934637 Eh
Sum of electronic and thermal Enthalpies -728.933693 Eh
Sum of electronic and thermal Free Energies -728.996805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3306 2.3279 0.5324 2.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6893 -117.8040 -98.7191 -9.5656 -2.6010 -6.7473

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