GENERAL INFO

Title: 000005075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -939.585467949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 1.5217 -2.7568 3.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3587 -110.6464 -122.3817 -7.5236 -14.0656 -4.1796

JOB |

Energies

Energy Value Units
SCF Done: -939.585461403 Eh
Zero-point correction 0.344171 Eh
Thermal correction to Energy 0.365189 Eh
Thermal correction to Enthalpy 0.366133 Eh
Thermal correction to Gibbs Free Energy 0.291416 Eh
Sum of electronic and zero-point Energies -939.241291 Eh
Sum of electronic and thermal Energies -939.220273 Eh
Sum of electronic and thermal Enthalpies -939.219329 Eh
Sum of electronic and thermal Free Energies -939.294046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5655 1.3657 2.8235 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0854 -111.6102 -121.4215 9.1347 -13.2641 5.1450

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