GENERAL INFO

Title: 000249172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153537
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: -1106.77946220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6883 1.3414 0.9474 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9756 -125.9081 -142.2442 1.9856 -6.7181 -3.6926

JOB |

Energies

Energy Value Units
SCF Done: -1106.77942066 Eh
Zero-point correction 0.344316 Eh
Thermal correction to Energy 0.369043 Eh
Thermal correction to Enthalpy 0.369988 Eh
Thermal correction to Gibbs Free Energy 0.287597 Eh
Sum of electronic and zero-point Energies -1106.435104 Eh
Sum of electronic and thermal Energies -1106.410377 Eh
Sum of electronic and thermal Enthalpies -1106.409433 Eh
Sum of electronic and thermal Free Energies -1106.491823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6216 -1.2656 1.2051 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1771 -125.1636 -142.3986 1.5857 8.2662 0.9793

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