GENERAL INFO

Title: 000281725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.54509590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9353 0.0649 -0.1558 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1553 -135.3745 -125.2900 -4.2804 8.3943 -2.3651

JOB |

Energies

Energy Value Units
SCF Done: -1067.54512708 Eh
Zero-point correction 0.323634 Eh
Thermal correction to Energy 0.343024 Eh
Thermal correction to Enthalpy 0.343968 Eh
Thermal correction to Gibbs Free Energy 0.276300 Eh
Sum of electronic and zero-point Energies -1067.221493 Eh
Sum of electronic and thermal Energies -1067.202103 Eh
Sum of electronic and thermal Enthalpies -1067.201159 Eh
Sum of electronic and thermal Free Energies -1067.268827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9213 0.2871 -0.0608 1.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8153 -136.7605 -124.5509 -7.4416 6.9678 -1.7282

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