GENERAL INFO

Title: 000068756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43268
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: -862.279877377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 -1.4032 1.2320 1.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9904 -107.4829 -112.0948 -0.7627 -8.4265 -0.6760

JOB |

Energies

Energy Value Units
SCF Done: -862.279882084 Eh
Zero-point correction 0.311937 Eh
Thermal correction to Energy 0.330489 Eh
Thermal correction to Enthalpy 0.331433 Eh
Thermal correction to Gibbs Free Energy 0.263195 Eh
Sum of electronic and zero-point Energies -861.967945 Eh
Sum of electronic and thermal Energies -861.949393 Eh
Sum of electronic and thermal Enthalpies -861.948449 Eh
Sum of electronic and thermal Free Energies -862.016687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 -1.3446 1.2948 1.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3200 -107.5665 -111.6540 -1.1122 -8.3627 -0.7907

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