GENERAL INFO

Title: 000119148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.326204670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9273 -0.1037 0.5496 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3528 -116.2543 -120.0374 -5.3290 -4.8437 -2.1772

JOB |

Energies

Energy Value Units
SCF Done: -938.326174573 Eh
Zero-point correction 0.320436 Eh
Thermal correction to Energy 0.341020 Eh
Thermal correction to Enthalpy 0.341964 Eh
Thermal correction to Gibbs Free Energy 0.266485 Eh
Sum of electronic and zero-point Energies -938.005739 Eh
Sum of electronic and thermal Energies -937.985154 Eh
Sum of electronic and thermal Enthalpies -937.984210 Eh
Sum of electronic and thermal Free Energies -938.059689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9274 -0.2674 0.4901 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2084 -115.3296 -121.1078 -3.3188 -6.5435 -0.5574

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