GENERAL INFO

Title: 000049714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -940.745848107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 -0.6094 0.4699 1.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2663 -130.5425 -118.9415 -13.1933 -6.4156 0.1867

JOB |

Energies

Energy Value Units
SCF Done: -940.745835594 Eh
Zero-point correction 0.369227 Eh
Thermal correction to Energy 0.389693 Eh
Thermal correction to Enthalpy 0.390637 Eh
Thermal correction to Gibbs Free Energy 0.316530 Eh
Sum of electronic and zero-point Energies -940.376609 Eh
Sum of electronic and thermal Energies -940.356143 Eh
Sum of electronic and thermal Enthalpies -940.355198 Eh
Sum of electronic and thermal Free Energies -940.429306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 0.7315 0.3491 1.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5689 -127.1007 -117.6350 -12.3221 4.1778 -2.4463

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