GENERAL INFO

Title: 000264336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O5
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: -1258.19141466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9593 0.8205 -1.8881 3.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2071 -154.8322 -155.3146 3.4025 1.8480 5.5729

JOB |

Energies

Energy Value Units
SCF Done: -1258.19138239 Eh
Zero-point correction 0.365020 Eh
Thermal correction to Energy 0.389475 Eh
Thermal correction to Enthalpy 0.390419 Eh
Thermal correction to Gibbs Free Energy 0.308761 Eh
Sum of electronic and zero-point Energies -1257.826363 Eh
Sum of electronic and thermal Energies -1257.801907 Eh
Sum of electronic and thermal Enthalpies -1257.800963 Eh
Sum of electronic and thermal Free Energies -1257.882622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8460 -0.9033 2.0199 3.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9414 -150.2217 -159.5962 -2.3039 2.0955 1.7936

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