GENERAL INFO

Title: 000027857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 4
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: -1160.88934267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8127 5.0502 -2.0346 8.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1246 -140.3247 -142.5201 10.9226 -13.1997 6.2050

JOB |

Energies

Energy Value Units
SCF Done: -1160.88931779 Eh
Zero-point correction 0.342922 Eh
Thermal correction to Energy 0.365513 Eh
Thermal correction to Enthalpy 0.366457 Eh
Thermal correction to Gibbs Free Energy 0.289034 Eh
Sum of electronic and zero-point Energies -1160.546396 Eh
Sum of electronic and thermal Energies -1160.523805 Eh
Sum of electronic and thermal Enthalpies -1160.522860 Eh
Sum of electronic and thermal Free Energies -1160.600283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2765 4.1703 2.3902 8.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3299 -136.7192 -143.5570 -6.9256 -14.8374 -4.2567

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