GENERAL INFO

Title: 000207567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123488
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: -799.813218361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0951 1.4970 -0.6287 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6913 -98.4685 -101.2522 -4.4723 -6.5862 -2.9037

JOB |

Energies

Energy Value Units
SCF Done: -799.813184267 Eh
Zero-point correction 0.244592 Eh
Thermal correction to Energy 0.260602 Eh
Thermal correction to Enthalpy 0.261546 Eh
Thermal correction to Gibbs Free Energy 0.196238 Eh
Sum of electronic and zero-point Energies -799.568592 Eh
Sum of electronic and thermal Energies -799.552582 Eh
Sum of electronic and thermal Enthalpies -799.551638 Eh
Sum of electronic and thermal Free Energies -799.616947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1002 -1.2906 0.9747 2.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4006 -100.0953 -99.5002 6.1427 4.9903 -3.0887

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