GENERAL INFO

Title: 000048408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 3
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: -840.316286663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0618 -0.2767 -0.2283 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6940 -107.7816 -114.6370 -5.2832 1.8395 -1.6414

JOB |

Energies

Energy Value Units
SCF Done: -840.316222292 Eh
Zero-point correction 0.295223 Eh
Thermal correction to Energy 0.312814 Eh
Thermal correction to Enthalpy 0.313758 Eh
Thermal correction to Gibbs Free Energy 0.249003 Eh
Sum of electronic and zero-point Energies -840.020999 Eh
Sum of electronic and thermal Energies -840.003409 Eh
Sum of electronic and thermal Enthalpies -840.002464 Eh
Sum of electronic and thermal Free Energies -840.067220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0389 0.4210 -0.2116 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6060 -108.4607 -115.0361 -5.6733 -0.8499 0.3264

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