GENERAL INFO

Title: 000048758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -763.018267696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5535 0.4696 0.2429 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4571 -102.8162 -103.7049 4.5727 2.6775 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -763.018304746 Eh
Zero-point correction 0.259253 Eh
Thermal correction to Energy 0.276361 Eh
Thermal correction to Enthalpy 0.277306 Eh
Thermal correction to Gibbs Free Energy 0.213466 Eh
Sum of electronic and zero-point Energies -762.759052 Eh
Sum of electronic and thermal Energies -762.741943 Eh
Sum of electronic and thermal Enthalpies -762.740999 Eh
Sum of electronic and thermal Free Energies -762.804839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5993 0.3551 -0.0982 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0754 -101.7079 -102.9868 5.8696 2.9699 0.9124

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