GENERAL INFO

Title: 000277199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.794067254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6912 -0.3502 -0.4924 1.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4068 -99.4894 -99.6360 4.3512 -3.4258 -1.4012

JOB |

Energies

Energy Value Units
SCF Done: -761.794033092 Eh
Zero-point correction 0.236139 Eh
Thermal correction to Energy 0.252692 Eh
Thermal correction to Enthalpy 0.253636 Eh
Thermal correction to Gibbs Free Energy 0.190618 Eh
Sum of electronic and zero-point Energies -761.557894 Eh
Sum of electronic and thermal Energies -761.541341 Eh
Sum of electronic and thermal Enthalpies -761.540397 Eh
Sum of electronic and thermal Free Energies -761.603415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 -0.1372 0.3230 1.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8240 -97.1843 -99.3149 -4.9214 3.5877 -2.4379

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