GENERAL INFO

Title: 000286857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4
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: -1029.58610346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 0.2017 -0.2912 2.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1243 -130.6340 -125.2263 -11.6906 0.0745 -4.6369

JOB |

Energies

Energy Value Units
SCF Done: -1029.58613980 Eh
Zero-point correction 0.315112 Eh
Thermal correction to Energy 0.336358 Eh
Thermal correction to Enthalpy 0.337302 Eh
Thermal correction to Gibbs Free Energy 0.264087 Eh
Sum of electronic and zero-point Energies -1029.271028 Eh
Sum of electronic and thermal Energies -1029.249782 Eh
Sum of electronic and thermal Enthalpies -1029.248837 Eh
Sum of electronic and thermal Free Energies -1029.322052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8161 0.2535 0.2528 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6596 -128.6589 -127.1511 11.7505 -2.0302 5.3599

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