GENERAL INFO

Title: 000192756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114475
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: -761.676831946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6468 1.3267 -0.6476 4.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2503 -97.0208 -95.0614 9.5473 -0.8992 -2.0709

JOB |

Energies

Energy Value Units
SCF Done: -761.676852668 Eh
Zero-point correction 0.235809 Eh
Thermal correction to Energy 0.251836 Eh
Thermal correction to Enthalpy 0.252780 Eh
Thermal correction to Gibbs Free Energy 0.190171 Eh
Sum of electronic and zero-point Energies -761.441044 Eh
Sum of electronic and thermal Energies -761.425017 Eh
Sum of electronic and thermal Enthalpies -761.424073 Eh
Sum of electronic and thermal Free Energies -761.486682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6828 -1.2388 0.5558 4.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2406 -97.4651 -95.0498 -9.5796 1.5396 -1.7526

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