GENERAL INFO

Title: 000033867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -900.334239428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0518 0.8350 -0.3178 0.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3135 -117.4407 -114.7548 17.7773 -1.5845 -2.6857

JOB |

Energies

Energy Value Units
SCF Done: -900.334222604 Eh
Zero-point correction 0.314744 Eh
Thermal correction to Energy 0.335716 Eh
Thermal correction to Enthalpy 0.336661 Eh
Thermal correction to Gibbs Free Energy 0.261995 Eh
Sum of electronic and zero-point Energies -900.019479 Eh
Sum of electronic and thermal Energies -899.998506 Eh
Sum of electronic and thermal Enthalpies -899.997562 Eh
Sum of electronic and thermal Free Energies -900.072228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3499 -0.7872 -0.2412 0.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6060 -128.8701 -115.1930 4.0375 2.5088 3.0453

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