GENERAL INFO

Title: 000237959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.340468993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3101 -1.1758 0.1808 4.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0633 -104.8685 -126.3668 -5.3366 -4.2861 1.2678

JOB |

Energies

Energy Value Units
SCF Done: -952.340449546 Eh
Zero-point correction 0.284163 Eh
Thermal correction to Energy 0.302813 Eh
Thermal correction to Enthalpy 0.303758 Eh
Thermal correction to Gibbs Free Energy 0.233834 Eh
Sum of electronic and zero-point Energies -952.056286 Eh
Sum of electronic and thermal Energies -952.037636 Eh
Sum of electronic and thermal Enthalpies -952.036692 Eh
Sum of electronic and thermal Free Energies -952.106615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6096 2.6347 0.1449 4.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6708 -109.0231 -126.9009 5.0104 0.5708 -2.1534

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