GENERAL INFO

Title: 000145889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -799.865266939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2805 1.4373 -5.3526 5.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4849 -106.1329 -88.2430 9.4075 11.5055 0.6086

JOB |

Energies

Energy Value Units
SCF Done: -799.865248995 Eh
Zero-point correction 0.245302 Eh
Thermal correction to Energy 0.261154 Eh
Thermal correction to Enthalpy 0.262098 Eh
Thermal correction to Gibbs Free Energy 0.201971 Eh
Sum of electronic and zero-point Energies -799.619947 Eh
Sum of electronic and thermal Energies -799.604095 Eh
Sum of electronic and thermal Enthalpies -799.603151 Eh
Sum of electronic and thermal Free Energies -799.663278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -0.0421 5.5089 5.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7719 -104.6858 -89.3612 -11.8832 -8.2720 5.2072

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