GENERAL INFO

Title: 000038699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 3
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: -879.475029874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1595 1.8238 -0.3524 3.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8370 -111.8540 -120.4440 -8.3275 -6.0111 4.1060

JOB |

Energies

Energy Value Units
SCF Done: -879.475059632 Eh
Zero-point correction 0.323519 Eh
Thermal correction to Energy 0.341813 Eh
Thermal correction to Enthalpy 0.342757 Eh
Thermal correction to Gibbs Free Energy 0.275632 Eh
Sum of electronic and zero-point Energies -879.151541 Eh
Sum of electronic and thermal Energies -879.133247 Eh
Sum of electronic and thermal Enthalpies -879.132303 Eh
Sum of electronic and thermal Free Energies -879.199428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 -1.4888 1.4302 3.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5709 -121.5897 -112.2654 1.5325 9.0219 -2.0786

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