GENERAL INFO

Title: 000001515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/847
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: -762.955580227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4620 -0.7895 1.2110 7.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8411 -92.1220 -94.5104 0.2937 6.8163 4.9934

JOB |

Energies

Energy Value Units
SCF Done: -762.955494633 Eh
Zero-point correction 0.262392 Eh
Thermal correction to Energy 0.278043 Eh
Thermal correction to Enthalpy 0.278987 Eh
Thermal correction to Gibbs Free Energy 0.218798 Eh
Sum of electronic and zero-point Energies -762.693103 Eh
Sum of electronic and thermal Energies -762.677452 Eh
Sum of electronic and thermal Enthalpies -762.676508 Eh
Sum of electronic and thermal Free Energies -762.736696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4594 -0.7646 -1.2405 7.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1260 -91.1260 -95.3446 -0.9822 6.3646 -4.7320

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