GENERAL INFO

Title: 000025073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -761.806035391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9175 0.7664 1.9065 6.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1471 -89.0967 -95.2282 16.0818 -6.6329 1.4818

JOB |

Energies

Energy Value Units
SCF Done: -761.806031810 Eh
Zero-point correction 0.236620 Eh
Thermal correction to Energy 0.253578 Eh
Thermal correction to Enthalpy 0.254522 Eh
Thermal correction to Gibbs Free Energy 0.190008 Eh
Sum of electronic and zero-point Energies -761.569411 Eh
Sum of electronic and thermal Energies -761.552454 Eh
Sum of electronic and thermal Enthalpies -761.551510 Eh
Sum of electronic and thermal Free Energies -761.616024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9733 -0.9628 1.6215 6.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1295 -88.8627 -95.0000 15.8318 8.7088 -0.4893

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