GENERAL INFO

Title: 000240697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.509267485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0203 1.4647 3.4838 3.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6098 -125.5106 -108.3482 6.0674 5.3131 -2.5877

JOB |

Energies

Energy Value Units
SCF Done: -879.509283556 Eh
Zero-point correction 0.324629 Eh
Thermal correction to Energy 0.343385 Eh
Thermal correction to Enthalpy 0.344329 Eh
Thermal correction to Gibbs Free Energy 0.276327 Eh
Sum of electronic and zero-point Energies -879.184655 Eh
Sum of electronic and thermal Energies -879.165899 Eh
Sum of electronic and thermal Enthalpies -879.164955 Eh
Sum of electronic and thermal Free Energies -879.232957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7418 1.4602 -3.1872 3.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5643 -127.7838 -109.1284 -0.4189 4.0865 2.3912

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