GENERAL INFO

Title: 000090721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 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: -971.947134066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1346 -0.2840 -0.0221 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1174 -112.1987 -121.7525 10.1607 5.7001 -3.8022

JOB |

Energies

Energy Value Units
SCF Done: -971.947083574 Eh
Zero-point correction 0.339783 Eh
Thermal correction to Energy 0.360438 Eh
Thermal correction to Enthalpy 0.361382 Eh
Thermal correction to Gibbs Free Energy 0.288570 Eh
Sum of electronic and zero-point Energies -971.607301 Eh
Sum of electronic and thermal Energies -971.586645 Eh
Sum of electronic and thermal Enthalpies -971.585701 Eh
Sum of electronic and thermal Free Energies -971.658513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1397 -0.2823 0.0001 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2750 -113.4353 -120.3091 10.8340 5.2929 -4.2446

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