GENERAL INFO

Title: 000083169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1030.84829805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8418 -1.1730 -2.9186 3.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0255 -131.7190 -130.2419 5.3620 -4.0562 -4.4985

JOB |

Energies

Energy Value Units
SCF Done: -1030.84828987 Eh
Zero-point correction 0.337504 Eh
Thermal correction to Energy 0.359476 Eh
Thermal correction to Enthalpy 0.360421 Eh
Thermal correction to Gibbs Free Energy 0.284378 Eh
Sum of electronic and zero-point Energies -1030.510785 Eh
Sum of electronic and thermal Energies -1030.488813 Eh
Sum of electronic and thermal Enthalpies -1030.487869 Eh
Sum of electronic and thermal Free Energies -1030.563912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7721 1.2700 2.9209 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7629 -132.1533 -130.6222 -3.0098 4.4398 -4.0563

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