GENERAL INFO

Title: 000028770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22838
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: -761.824292136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2463 -1.9989 -0.2499 4.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7948 -88.8643 -97.3397 -10.8905 0.6057 -0.3495

JOB |

Energies

Energy Value Units
SCF Done: -761.824306522 Eh
Zero-point correction 0.238474 Eh
Thermal correction to Energy 0.254889 Eh
Thermal correction to Enthalpy 0.255833 Eh
Thermal correction to Gibbs Free Energy 0.192363 Eh
Sum of electronic and zero-point Energies -761.585833 Eh
Sum of electronic and thermal Energies -761.569418 Eh
Sum of electronic and thermal Enthalpies -761.568473 Eh
Sum of electronic and thermal Free Energies -761.631943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3094 -1.8756 0.0063 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2214 -88.5827 -97.2368 11.5423 1.4828 0.9588

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