GENERAL INFO

Title: 000258221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.396132061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0360 -1.6954 0.0683 1.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1950 -106.8077 -106.2741 10.6958 -1.3425 5.1695

JOB |

Energies

Energy Value Units
SCF Done: -804.396053380 Eh
Zero-point correction 0.319441 Eh
Thermal correction to Energy 0.336909 Eh
Thermal correction to Enthalpy 0.337853 Eh
Thermal correction to Gibbs Free Energy 0.272326 Eh
Sum of electronic and zero-point Energies -804.076612 Eh
Sum of electronic and thermal Energies -804.059144 Eh
Sum of electronic and thermal Enthalpies -804.058200 Eh
Sum of electronic and thermal Free Energies -804.123728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.5809 0.6180 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7534 -104.1572 -109.6283 9.4275 -4.5564 4.4777

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