GENERAL INFO

Title: 000207432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -760.566694963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0180 3.3483 0.3946 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4721 -86.6250 -93.1036 4.4942 0.1201 3.1539

JOB |

Energies

Energy Value Units
SCF Done: -760.566701250 Eh
Zero-point correction 0.217533 Eh
Thermal correction to Energy 0.231729 Eh
Thermal correction to Enthalpy 0.232673 Eh
Thermal correction to Gibbs Free Energy 0.173585 Eh
Sum of electronic and zero-point Energies -760.349169 Eh
Sum of electronic and thermal Energies -760.334972 Eh
Sum of electronic and thermal Enthalpies -760.334028 Eh
Sum of electronic and thermal Free Energies -760.393116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0503 -3.3407 0.2738 3.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2867 -86.5617 -93.3117 4.1607 0.0659 -2.8334

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