GENERAL INFO

Title: 000014130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -746.958719104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2315 3.0688 3.9282 5.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4316 -93.2005 -103.1904 5.8347 -2.1175 -0.4678

JOB |

Energies

Energy Value Units
SCF Done: -746.958724911 Eh
Zero-point correction 0.271926 Eh
Thermal correction to Energy 0.288653 Eh
Thermal correction to Enthalpy 0.289597 Eh
Thermal correction to Gibbs Free Energy 0.226763 Eh
Sum of electronic and zero-point Energies -746.686799 Eh
Sum of electronic and thermal Energies -746.670072 Eh
Sum of electronic and thermal Enthalpies -746.669128 Eh
Sum of electronic and thermal Free Energies -746.731962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2852 -4.8569 -1.0066 5.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8680 -101.7403 -95.5495 0.7998 3.3826 2.8335

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