GENERAL INFO

Title: 000162755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -762.976856680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5696 0.1419 2.6999 3.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1020 -99.3590 -88.8512 -19.2860 1.7087 2.8504

JOB |

Energies

Energy Value Units
SCF Done: -762.976826869 Eh
Zero-point correction 0.260128 Eh
Thermal correction to Energy 0.277338 Eh
Thermal correction to Enthalpy 0.278282 Eh
Thermal correction to Gibbs Free Energy 0.211658 Eh
Sum of electronic and zero-point Energies -762.716699 Eh
Sum of electronic and thermal Energies -762.699489 Eh
Sum of electronic and thermal Enthalpies -762.698545 Eh
Sum of electronic and thermal Free Energies -762.765169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5927 0.0816 -2.6887 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1914 -99.3401 -88.5476 19.4428 0.3406 1.7963

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