GENERAL INFO

Title: 000018709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13347
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: -746.883932031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0579 1.7267 -0.3016 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9410 -94.9131 -96.6028 8.2912 1.5755 -0.7677

JOB |

Energies

Energy Value Units
SCF Done: -746.883947328 Eh
Zero-point correction 0.272575 Eh
Thermal correction to Energy 0.288449 Eh
Thermal correction to Enthalpy 0.289393 Eh
Thermal correction to Gibbs Free Energy 0.228217 Eh
Sum of electronic and zero-point Energies -746.611373 Eh
Sum of electronic and thermal Energies -746.595498 Eh
Sum of electronic and thermal Enthalpies -746.594554 Eh
Sum of electronic and thermal Free Energies -746.655730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0547 -1.7164 0.3563 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8983 -95.2244 -96.5333 -8.4952 -1.1606 -0.9063

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