GENERAL INFO

Title: 000171237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105669
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): 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: -799.825507294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9500 -0.9572 1.8222 2.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0765 -107.0122 -101.6980 -31.7897 7.1310 7.6686

JOB |

Energies

Energy Value Units
SCF Done: -799.825465647 Eh
Zero-point correction 0.241390 Eh
Thermal correction to Energy 0.257980 Eh
Thermal correction to Enthalpy 0.258924 Eh
Thermal correction to Gibbs Free Energy 0.194763 Eh
Sum of electronic and zero-point Energies -799.584075 Eh
Sum of electronic and thermal Energies -799.567486 Eh
Sum of electronic and thermal Enthalpies -799.566542 Eh
Sum of electronic and thermal Free Energies -799.630703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9519 1.1483 1.7069 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5818 -108.1376 -100.3268 -32.4617 -3.4116 -7.0619

Report data Creative Commons License
This HTML file Creative Commons License