GENERAL INFO

Title: 000038575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24804
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: -746.918682241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6772 0.9299 0.1826 4.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5455 -103.8623 -94.0662 -8.0469 -11.7792 5.2576

JOB |

Energies

Energy Value Units
SCF Done: -746.918659109 Eh
Zero-point correction 0.271698 Eh
Thermal correction to Energy 0.288842 Eh
Thermal correction to Enthalpy 0.289786 Eh
Thermal correction to Gibbs Free Energy 0.225621 Eh
Sum of electronic and zero-point Energies -746.646961 Eh
Sum of electronic and thermal Energies -746.629817 Eh
Sum of electronic and thermal Enthalpies -746.628873 Eh
Sum of electronic and thermal Free Energies -746.693038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6518 1.0650 -0.0026 4.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4819 -103.0888 -95.0599 -9.7147 -10.6486 6.1355

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