GENERAL INFO

Title: 000132498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -875.878097517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9486 -2.4268 5.3471 7.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7263 -105.4550 -108.2996 -18.3829 14.4075 7.1539

JOB |

Energies

Energy Value Units
SCF Done: -875.878048570 Eh
Zero-point correction 0.255033 Eh
Thermal correction to Energy 0.271831 Eh
Thermal correction to Enthalpy 0.272775 Eh
Thermal correction to Gibbs Free Energy 0.208798 Eh
Sum of electronic and zero-point Energies -875.623016 Eh
Sum of electronic and thermal Energies -875.606218 Eh
Sum of electronic and thermal Enthalpies -875.605274 Eh
Sum of electronic and thermal Free Energies -875.669251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0638 -4.8600 -3.1525 7.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1288 -116.9078 -100.7291 24.6639 -0.7885 -1.0524

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