GENERAL INFO

Title: 000209682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122784
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: -761.803034884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5869 -0.3967 -1.3103 1.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5857 -96.9090 -96.8005 -3.0488 7.5907 -1.7966

JOB |

Energies

Energy Value Units
SCF Done: -761.803007924 Eh
Zero-point correction 0.235770 Eh
Thermal correction to Energy 0.252777 Eh
Thermal correction to Enthalpy 0.253722 Eh
Thermal correction to Gibbs Free Energy 0.189817 Eh
Sum of electronic and zero-point Energies -761.567238 Eh
Sum of electronic and thermal Energies -761.550230 Eh
Sum of electronic and thermal Enthalpies -761.549286 Eh
Sum of electronic and thermal Free Energies -761.613191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6449 0.9167 0.9808 1.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8716 -95.2225 -98.1364 8.4229 3.7769 -0.3831

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