GENERAL INFO

Title: 000134558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 4
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: -992.698119043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3624 2.4664 -1.3360 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2359 -125.4303 -123.5155 -1.0036 4.3024 0.6524

JOB |

Energies

Energy Value Units
SCF Done: -992.698132931 Eh
Zero-point correction 0.335921 Eh
Thermal correction to Energy 0.355155 Eh
Thermal correction to Enthalpy 0.356099 Eh
Thermal correction to Gibbs Free Energy 0.285488 Eh
Sum of electronic and zero-point Energies -992.362212 Eh
Sum of electronic and thermal Energies -992.342978 Eh
Sum of electronic and thermal Enthalpies -992.342034 Eh
Sum of electronic and thermal Free Energies -992.412645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3641 2.2567 1.6614 4.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6126 -125.3829 -123.5783 -0.1044 4.1387 -0.8960

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