GENERAL INFO

Title: 000115554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89959
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: -763.044267818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5637 0.6280 -1.2123 2.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1788 -101.7540 -94.9568 0.7845 -2.9313 -3.7804

JOB |

Energies

Energy Value Units
SCF Done: -763.044259595 Eh
Zero-point correction 0.263605 Eh
Thermal correction to Energy 0.278622 Eh
Thermal correction to Enthalpy 0.279566 Eh
Thermal correction to Gibbs Free Energy 0.222657 Eh
Sum of electronic and zero-point Energies -762.780654 Eh
Sum of electronic and thermal Energies -762.765637 Eh
Sum of electronic and thermal Enthalpies -762.764693 Eh
Sum of electronic and thermal Free Energies -762.821603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6037 0.7895 -1.0556 2.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2029 -100.4330 -96.4897 1.3345 -2.9339 -4.5711

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