GENERAL INFO

Title: 000214980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.137841466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8008 -1.0505 -0.8474 2.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2638 -111.5177 -111.6528 6.2803 4.1215 -14.0964

JOB |

Energies

Energy Value Units
SCF Done: -839.137821719 Eh
Zero-point correction 0.273204 Eh
Thermal correction to Energy 0.290386 Eh
Thermal correction to Enthalpy 0.291330 Eh
Thermal correction to Gibbs Free Energy 0.225577 Eh
Sum of electronic and zero-point Energies -838.864618 Eh
Sum of electronic and thermal Energies -838.847436 Eh
Sum of electronic and thermal Enthalpies -838.846491 Eh
Sum of electronic and thermal Free Energies -838.912244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8074 -1.2090 -0.5805 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4460 -122.8742 -100.3841 -6.4820 -3.8245 -8.5769

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