GENERAL INFO

Title: 000289061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4
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: -1029.66411853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5703 -1.4729 0.0937 4.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1309 -113.2582 -143.3200 9.2474 1.5716 -7.0008

JOB |

Energies

Energy Value Units
SCF Done: -1029.66409355 Eh
Zero-point correction 0.318049 Eh
Thermal correction to Energy 0.338287 Eh
Thermal correction to Enthalpy 0.339232 Eh
Thermal correction to Gibbs Free Energy 0.266595 Eh
Sum of electronic and zero-point Energies -1029.346045 Eh
Sum of electronic and thermal Energies -1029.325806 Eh
Sum of electronic and thermal Enthalpies -1029.324862 Eh
Sum of electronic and thermal Free Energies -1029.397499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4588 1.7801 -0.0758 4.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0086 -116.7474 -141.3586 -10.1251 0.9532 -10.4723

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