GENERAL INFO

Title: 000225459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.774724997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1654 -0.8795 2.7322 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9240 -108.2729 -99.9886 21.0620 2.1426 -5.5316

JOB |

Energies

Energy Value Units
SCF Done: -799.774725043 Eh
Zero-point correction 0.246414 Eh
Thermal correction to Energy 0.261211 Eh
Thermal correction to Enthalpy 0.262155 Eh
Thermal correction to Gibbs Free Energy 0.203282 Eh
Sum of electronic and zero-point Energies -799.528311 Eh
Sum of electronic and thermal Energies -799.513514 Eh
Sum of electronic and thermal Enthalpies -799.512570 Eh
Sum of electronic and thermal Free Energies -799.571443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0177 0.7585 2.9285 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3035 -110.5874 -100.0004 20.8611 0.5942 3.8930

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