GENERAL INFO

Title: 000046125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -954.722036966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 -0.5679 2.9148 2.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0964 -112.3506 -127.6070 8.5330 0.3711 4.6676

JOB |

Energies

Energy Value Units
SCF Done: -954.722014876 Eh
Zero-point correction 0.323854 Eh
Thermal correction to Energy 0.346481 Eh
Thermal correction to Enthalpy 0.347425 Eh
Thermal correction to Gibbs Free Energy 0.270494 Eh
Sum of electronic and zero-point Energies -954.398161 Eh
Sum of electronic and thermal Energies -954.375534 Eh
Sum of electronic and thermal Enthalpies -954.374590 Eh
Sum of electronic and thermal Free Energies -954.451521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0504 0.4688 -2.9325 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6973 -111.4831 -127.4143 -9.8978 -0.5239 4.2692

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