GENERAL INFO

Title: 000194215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -862.317197531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0876 2.0182 -1.4529 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2954 -119.8503 -112.8449 8.8579 0.6770 5.3909

JOB |

Energies

Energy Value Units
SCF Done: -862.317181310 Eh
Zero-point correction 0.311548 Eh
Thermal correction to Energy 0.330448 Eh
Thermal correction to Enthalpy 0.331392 Eh
Thermal correction to Gibbs Free Energy 0.262862 Eh
Sum of electronic and zero-point Energies -862.005633 Eh
Sum of electronic and thermal Energies -861.986733 Eh
Sum of electronic and thermal Enthalpies -861.985789 Eh
Sum of electronic and thermal Free Energies -862.054319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2043 1.9712 1.3412 3.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5117 -121.5442 -112.1507 -8.5199 1.3175 -4.6304

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