GENERAL INFO

Title: 000290774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O5
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: -1180.91729527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0596 -1.5938 0.0077 4.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1142 -145.2130 -150.5462 -6.7879 0.6798 -0.3106

JOB |

Energies

Energy Value Units
SCF Done: -1180.91727434 Eh
Zero-point correction 0.334342 Eh
Thermal correction to Energy 0.355879 Eh
Thermal correction to Enthalpy 0.356823 Eh
Thermal correction to Gibbs Free Energy 0.281246 Eh
Sum of electronic and zero-point Energies -1180.582933 Eh
Sum of electronic and thermal Energies -1180.561396 Eh
Sum of electronic and thermal Enthalpies -1180.560451 Eh
Sum of electronic and thermal Free Energies -1180.636028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0392 1.6445 0.0251 4.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6750 -145.4492 -150.5384 -6.4772 -0.7728 0.3583

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