GENERAL INFO

Title: 000048469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -761.761562823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 0.0815 -0.9679 1.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3770 -98.0548 -95.0653 -3.3588 1.4710 -4.1696

JOB |

Energies

Energy Value Units
SCF Done: -761.761614669 Eh
Zero-point correction 0.235287 Eh
Thermal correction to Energy 0.251891 Eh
Thermal correction to Enthalpy 0.252835 Eh
Thermal correction to Gibbs Free Energy 0.192346 Eh
Sum of electronic and zero-point Energies -761.526328 Eh
Sum of electronic and thermal Energies -761.509724 Eh
Sum of electronic and thermal Enthalpies -761.508780 Eh
Sum of electronic and thermal Free Energies -761.569269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2534 -0.1002 -0.7832 1.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6414 -97.8293 -95.9445 -4.1009 -2.0916 3.7020

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