GENERAL INFO

Title: 000105741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86645
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: -761.689844546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5937 0.7427 -0.2730 9.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7660 -80.4447 -94.6429 4.7981 -1.2259 0.8423

JOB |

Energies

Energy Value Units
SCF Done: -761.689841351 Eh
Zero-point correction 0.239672 Eh
Thermal correction to Energy 0.254412 Eh
Thermal correction to Enthalpy 0.255357 Eh
Thermal correction to Gibbs Free Energy 0.197242 Eh
Sum of electronic and zero-point Energies -761.450170 Eh
Sum of electronic and thermal Energies -761.435429 Eh
Sum of electronic and thermal Enthalpies -761.434485 Eh
Sum of electronic and thermal Free Energies -761.492599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5008 1.5473 -0.0971 9.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7399 -81.6113 -94.6274 -8.3025 0.8730 -0.1384

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