GENERAL INFO

Title: 000146892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78400
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: -746.890272903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 0.4242 -3.9004 3.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5784 -98.0738 -93.6551 1.8515 -6.5641 -2.2365

JOB |

Energies

Energy Value Units
SCF Done: -746.890239640 Eh
Zero-point correction 0.269906 Eh
Thermal correction to Energy 0.287394 Eh
Thermal correction to Enthalpy 0.288338 Eh
Thermal correction to Gibbs Free Energy 0.222063 Eh
Sum of electronic and zero-point Energies -746.620334 Eh
Sum of electronic and thermal Energies -746.602846 Eh
Sum of electronic and thermal Enthalpies -746.601901 Eh
Sum of electronic and thermal Free Energies -746.668177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5312 3.9232 -0.0266 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7074 -93.6966 -98.3403 -6.7384 -2.2915 -1.5660

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