GENERAL INFO

Title: 000093699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1018.07579354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1955 -2.5968 2.7671 3.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8407 -128.0329 -145.1513 7.9024 -9.8384 0.8765

JOB |

Energies

Energy Value Units
SCF Done: -1018.07582163 Eh
Zero-point correction 0.401122 Eh
Thermal correction to Energy 0.424447 Eh
Thermal correction to Enthalpy 0.425391 Eh
Thermal correction to Gibbs Free Energy 0.343481 Eh
Sum of electronic and zero-point Energies -1017.674700 Eh
Sum of electronic and thermal Energies -1017.651375 Eh
Sum of electronic and thermal Enthalpies -1017.650430 Eh
Sum of electronic and thermal Free Energies -1017.732341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4574 3.2773 1.7223 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9546 -134.5204 -140.1355 8.5303 8.7209 -6.3959

Report data Creative Commons License
This HTML file Creative Commons License