GENERAL INFO

Title: 000270577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O4
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: -1106.71622163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -6.9996 0.0010 6.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0909 -155.4639 -142.7316 -0.0017 -7.4698 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1106.71620438 Eh
Zero-point correction 0.349830 Eh
Thermal correction to Energy 0.371566 Eh
Thermal correction to Enthalpy 0.372510 Eh
Thermal correction to Gibbs Free Energy 0.295504 Eh
Sum of electronic and zero-point Energies -1106.366374 Eh
Sum of electronic and thermal Energies -1106.344638 Eh
Sum of electronic and thermal Enthalpies -1106.343694 Eh
Sum of electronic and thermal Free Energies -1106.420701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -6.9998 0.0000 6.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8646 -155.2378 -141.9571 0.0008 -9.1863 0.0000

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