GENERAL INFO

Title: 000037405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -837.954988491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7369 -0.0667 -0.4195 1.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9669 -107.2015 -111.0348 -2.3598 2.2348 -1.3843

JOB |

Energies

Energy Value Units
SCF Done: -837.954983950 Eh
Zero-point correction 0.251626 Eh
Thermal correction to Energy 0.267871 Eh
Thermal correction to Enthalpy 0.268815 Eh
Thermal correction to Gibbs Free Energy 0.206801 Eh
Sum of electronic and zero-point Energies -837.703358 Eh
Sum of electronic and thermal Energies -837.687113 Eh
Sum of electronic and thermal Enthalpies -837.686169 Eh
Sum of electronic and thermal Free Energies -837.748183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 0.0516 -0.3926 1.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6840 -107.1446 -111.1204 -2.4696 -2.1801 1.3238

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