GENERAL INFO

Title: 000054930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -861.085483615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5134 -4.1578 0.2056 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9201 -112.5995 -113.7222 6.3861 -1.9301 -1.0935

JOB |

Energies

Energy Value Units
SCF Done: -861.085492614 Eh
Zero-point correction 0.291736 Eh
Thermal correction to Energy 0.307897 Eh
Thermal correction to Enthalpy 0.308841 Eh
Thermal correction to Gibbs Free Energy 0.245800 Eh
Sum of electronic and zero-point Energies -860.793757 Eh
Sum of electronic and thermal Energies -860.777596 Eh
Sum of electronic and thermal Enthalpies -860.776652 Eh
Sum of electronic and thermal Free Energies -860.839693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5334 -4.1521 -0.2627 4.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8318 -113.0962 -113.7488 -6.0848 -1.7031 0.9392

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