GENERAL INFO

Title: 000212923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O4
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: -991.502880619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4374 2.8397 -0.4207 3.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3750 -122.7027 -118.7431 5.8739 5.9562 -4.5925

JOB |

Energies

Energy Value Units
SCF Done: -991.502860044 Eh
Zero-point correction 0.308959 Eh
Thermal correction to Energy 0.330156 Eh
Thermal correction to Enthalpy 0.331101 Eh
Thermal correction to Gibbs Free Energy 0.257341 Eh
Sum of electronic and zero-point Energies -991.193901 Eh
Sum of electronic and thermal Energies -991.172704 Eh
Sum of electronic and thermal Enthalpies -991.171759 Eh
Sum of electronic and thermal Free Energies -991.245519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9812 -3.1816 -0.3672 3.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7471 -120.9465 -121.7154 -1.9772 -5.4970 -6.0168

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