GENERAL INFO

Title: 000006454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3632
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: -799.842039026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1982 0.4701 -0.1029 1.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0208 -103.7516 -105.0778 5.9640 5.8442 4.1148

JOB |

Energies

Energy Value Units
SCF Done: -799.842043575 Eh
Zero-point correction 0.243892 Eh
Thermal correction to Energy 0.259909 Eh
Thermal correction to Enthalpy 0.260854 Eh
Thermal correction to Gibbs Free Energy 0.198529 Eh
Sum of electronic and zero-point Energies -799.598151 Eh
Sum of electronic and thermal Energies -799.582134 Eh
Sum of electronic and thermal Enthalpies -799.581190 Eh
Sum of electronic and thermal Free Energies -799.643514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2682 0.0687 -0.2328 1.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4525 -98.4292 -105.9552 6.0419 3.6112 5.2983

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