GENERAL INFO

Title: 000053714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35173
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: -861.134466309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1864 1.5081 1.8847 2.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0231 -117.6350 -114.3574 -18.2821 -4.8685 -3.3909

JOB |

Energies

Energy Value Units
SCF Done: -861.134479328 Eh
Zero-point correction 0.288744 Eh
Thermal correction to Energy 0.307030 Eh
Thermal correction to Enthalpy 0.307974 Eh
Thermal correction to Gibbs Free Energy 0.240424 Eh
Sum of electronic and zero-point Energies -860.845736 Eh
Sum of electronic and thermal Energies -860.827450 Eh
Sum of electronic and thermal Enthalpies -860.826505 Eh
Sum of electronic and thermal Free Energies -860.894055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1563 -1.6626 1.7699 2.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1351 -118.4494 -114.2286 -17.9536 2.8342 3.4407

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